ContaminantDB: Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:06:54 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM013052

Identification

Common Name

Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Soventol	Kegg
2-Hydroxypropanoate; N-benzyl-1-methyl-N-phenylpiperidin-4-amine	Generator
N-Benzyl-1-methyl-N-phenylpiperidin-4-amine;2-hydroxypropanoate	Generator
Bamipine citrate	MeSH
Bampine hydrochloride	MeSH
Bamipine monohydrochloride	MeSH
Bamipine	MeSH
Bamipine dihydrochloride	MeSH
Bamipine lactate	MeSH
Bamipine ethanol hydrate	MeSH
Bamipine dihydrochloride, hydrate	MeSH
2-Hydroxypropanoate
N-benzyl-1-methyl-N-phenylpiperidin-4-amine

Chemical Formula

C₂₂H₃₀N₂O₃

Average Molecular Mass

370.493 g/mol

Monoisotopic Mass

370.226 g/mol

CAS Registry Number

61670-09-5

IUPAC Name

2-hydroxypropanoic acid; N-benzyl-1-methyl-N-phenylpiperidin-4-amine

Traditional Name

bamipine; lactic acid

SMILES

CC(O)C(O)=O.CN1CCC(CC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H24N2.C3H6O3/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;1-2(4)3(5)6/h2-11,19H,12-16H2,1H3;2,4H,1H3,(H,5,6)

InChI Key

VUNFQOFEWHEROV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Aralkylamine
4-aminopiperidine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	0.043 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.55 m³·mol⁻¹	ChemAxon
Polarizability	33.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-4ddee8c11209d694d32a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-4ddee8c11209d694d32a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0009000000-4ddee8c11209d694d32a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-fe1fef0b94150e50939a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-fe1fef0b94150e50939a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-fe1fef0b94150e50939a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11462853

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1) (CHEM013052)

Structure for CHEM013052: Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1)