ContaminantDB: Nitrendipine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:22 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016810

Identification

Common Name

Nitrendipine

Class

Small Molecule

Description

Nitrendipine is a calcium channel blocker with marked vasodilator action. It is an effective antihypertensive agent and differs from other calcium channel blockers in that it does not reduce glomerular filtration rate and is mildly natriuretic, rather than sodium retentive.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester	ChEBI
BAY e 5009	ChEBI
Bayotensin	ChEBI
Baypress	ChEBI
Bylotensin	ChEBI
Deiten	ChEBI
Nidrel	ChEBI
Nitrendipino	ChEBI
Nitrendipinum	ChEBI
1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate ethyl methyl ester	Generator
Nitrendipin	HMDB
Atid, nitrendipin	HMDB
Bayer brand OF nitrendipine	HMDB
Biomed brand OF nitrendipine	HMDB
Docpharm brand OF nitrendipine	HMDB
Elfar brand OF nitrendipine	HMDB
Hexal brand OF nitrendipine	HMDB
Jutapress	HMDB
Lich, nitren	HMDB
Nitre abz	HMDB
Nitren 1a pharma	HMDB
Nitren acis	HMDB
Nitrend KSK	HMDB
Nitrendimerck	HMDB
Nitrendipin al	HMDB
Nitrendipin atid	HMDB
Nitrendipin jenapharm	HMDB
Nitrendipine apogepha brand	HMDB
Nitrendipine basics brand	HMDB
Nitrendipine bayer brand	HMDB
Nitrendipine dexcel brand	HMDB
Nitrendipine hexal brand	HMDB
Nitrendipine jenapharm brand	HMDB
Nitrendipine lichtenstein brand	HMDB
Nitrendipine Q-pharm brand	HMDB
Nitrendipine corax brand	HMDB
Nitrendipino ratiopharm	HMDB
Pharma, nitren 1a	HMDB
Prevision y salud brand OF nitrendipine	HMDB
Ratiopharm, nitrendipino	HMDB
Schwarz brand OF nitrendipine	HMDB
CT Arzneimittel brand OF nitrendipine	HMDB
CT, Nitrendipin von	HMDB
Nitrendipin corax	HMDB
Nitrendipin-corax	HMDB
Von CT, nitrendipin	HMDB
Aliud brand OF nitrendipine	HMDB
Apogepha, nitrendipin	HMDB
BC Brand OF nitrendipine	HMDB
Basics brand OF nitrendipine	HMDB
Basics, nitrendipin	HMDB
Bayvit, nitrendipino	HMDB
Biochemie, nitrendi	HMDB
Dexcel brand OF nitrendipine	HMDB
Gericin	HMDB
Jenapharm, nitrendipin	HMDB
Juta brand OF nitrendipine	HMDB
KSK, Nitrend	HMDB
Lindo, nitrendipin	HMDB
Merck dura brand OF nitrendipine	HMDB
Niprina	HMDB
Nitre puren	HMDB
Nitren lich	HMDB
Nitrendi biochemie	HMDB
Nitrendipin lindo	HMDB
Nitrendipine 1a brand	HMDB
Nitrendipine almirall brand	HMDB
Nitrendipine azupharma brand	HMDB
Nitrendipine bayvit brand	HMDB
Nitrendipine docpharm brand	HMDB
Nitrendipine juta brand	HMDB
Nitrendipine seid brand	HMDB
Nitrendipine stadapharm brand	HMDB
Nitrendipine wörwag brand	HMDB
Nitrendipine acis brand	HMDB
Nitrendipine CT-arzneimittel brand	HMDB
Nitrepress	HMDB
Q-Pharm brand OF nitrendipine	HMDB
Wörwag brand OF nitrendipine	HMDB
Acis, nitren	HMDB
CT-Arzneimittel brand OF nitrendipine	HMDB
Nitrendipin von CT	HMDB
AL, nitrendipin	HMDB
AbZ brand OF nitrendipine	HMDB
AbZ, nitre	HMDB
Almirall brand OF nitrendipine	HMDB
Alpharma brand OF nitrendipine	HMDB
Azupharma brand OF nitrendipine	HMDB
Balminil	HMDB
Baypresol	HMDB
Elan brand OF nitrendipine	HMDB
Heumann brand OF nitrendipine	HMDB
Heumann, nitrendipin	HMDB
Nitre-puren	HMDB
NitrePuren	HMDB
Nitregamma	HMDB
Nitrendipin apogepha	HMDB
Nitrendipin basics	HMDB
Nitrendipin stada	HMDB
Nitrendipin ratiopharm	HMDB
Nitrendipine aliud brand	HMDB
Nitrendipine heumann brand	HMDB
Nitrendipine lindopharm brand	HMDB
Nitrendipine schwarz brand	HMDB
Nitrendipine betapharm brand	HMDB
Nitrensal	HMDB
Seid brand OF nitrendipine	HMDB
TAD brand OF nitrendipine	HMDB
Tensogradal	HMDB
Trendinol	HMDB
Vastensium	HMDB
Acis brand OF nitrendipine	HMDB
Betapharm brand OF nitrendipine	HMDB
1a Brand OF nitrendipine	HMDB
1a Pharma, nitren	HMDB
Apogepha brand OF nitrendipine	HMDB
Bayvit brand OF nitrendipine	HMDB
Jenapharm brand OF nitrendipine	HMDB
KSK Pharma brand OF nitrendipine	HMDB
Lichtenstein brand OF nitrendipine	HMDB
Lindopharm brand OF nitrendipine	HMDB
Nitrendepat	HMDB
Nitrendidoc	HMDB
Nitrendipin heumann	HMDB
Nitrendipin beta	HMDB
Nitrendipin-ratiopharm	HMDB
Nitrendipine abz brand	HMDB
Nitrendipine alpharma brand	HMDB
Nitrendipine BC brand	HMDB
Nitrendipine biomed brand	HMDB
Nitrendipine elan brand	HMDB
Nitrendipine elfar brand	HMDB
Nitrendipine tad brand	HMDB
Nitrendipine ratiopharm brand	HMDB
Nitrendipino bayvit	HMDB
Nitrendipinratiopharm	HMDB
Stada, nitrendipin	HMDB
Stadapharm brand OF nitrendipine	HMDB
beta, Nitrendipin	HMDB
Corax brand OF nitrendipine	HMDB
Nitrendipincorax	HMDB
Ratiopharm brand OF nitrendipine	HMDB

Chemical Formula

C₁₈H₂₀N₂O₆

Average Molecular Mass

360.361 g/mol

Monoisotopic Mass

360.132 g/mol

CAS Registry Number

39562-70-4

IUPAC Name

3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

nitrendipine

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

InChI Identifier

InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

InChI Key

PVHUJELLJLJGLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Secondary aliphatic amine
Enamine
Organic oxoazanium
Secondary amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:7582 )
ethyl ester (CHEBI:7582 )
diester (CHEBI:7582 )
dihydropyridine (CHEBI:7582 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.21	ALOGPS
logP	2.17	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	5.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-3098000000-9ec6d59cfe9d975f2d2c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-016r-0159000000-7b0ccf9fb639868092f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0ab9-2539000000-3d9a9111a145f234fc24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-016r-0159000000-7b0ccf9fb639868092f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-016r-0159000000-4e10a6643ba97ab23a0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0770-0590000000-e2603511cd80f07d6821	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0079-0293000000-b58e56818952f778a8a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0079-0590000000-43cafd04f767a714317b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0770-0590000000-b977ed95a872975c3314	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0293000000-127382367525266f1beb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0079-0590000000-2346e5cc85521749f6e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-016r-0009000000-24c8ce6e9a1db59d8d89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-016r-0059000000-2e6d67d253f63df788c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0009000000-87fc1263cc41265b7951	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0079000000-27494f8b80c16921b808	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-e2fa172c2534fe0675e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-4966000000-a19b2f846a90ebf7182a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-016r-0049000000-7abf2a16c2a710b40233	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-11r0-0190000000-29b85250ab05fb78f81f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0r30-0490000000-571b815c95fe43fa8005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-5e78ea8682912e622d9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-1019000000-7f41d4099c8ca96fd48d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0297-6197000000-f08bf471769080e6f063	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1009000000-4f705aedc222f8338968	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1009000000-eb8ed51675addbf4b6e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9066000000-72f0970b23fcf91f5d24	Spectrum