ContaminantDB: buflomedil

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:02:36 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043551

Identification

Common Name

buflomedil

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Blufomedil	MeSH
Buflomedil pyridoxal phosphate	MeSH
Buflomedil von CT	MeSH
buflo 1a Pharma	MeSH
buflo AbZ	MeSH
Lofton	MeSH
Loftyl	MeSH
Sinoxis	MeSH
buflo-POS	MeSH
Buflomedil heumann	MeSH
Buflomedil lindo	MeSH
Buflomedil-ratiopharm	MeSH
Fonzylane	MeSH
Bufedil	MeSH
Buflomedil hydrochloride	MeSH
Bufomedil	MeSH
2,4,6-Trimethoxyphenyl-3-pyrrolidine propyl ketone	MeSH
Buflomedil stada	MeSH
buflo-Puren	MeSH
Buflohexal	MeSH

Chemical Formula

C₁₇H₂₅NO₄

Average Molecular Mass

307.390 g/mol

Monoisotopic Mass

307.178 g/mol

CAS Registry Number

55837-25-7

IUPAC Name

4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one

Traditional Name

lofton

SMILES

COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1

InChI Identifier

InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

InChI Key

OWYLAEYXIQKAOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Anisole
Benzoyl
Phenol ether
Phenoxy compound
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Gamma-aminoketone
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

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	0.49 g/L	ALOGPS
logP	2.33	ALOGPS
logP	1.88	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	15.61	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.27 m³·mol⁻¹	ChemAxon
Polarizability	34.46 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	splash10-001i-9220000000-da2966cf963f2e6ce043	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	splash10-0a4r-0968000000-38c95649df8b70bd9f8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0319000000-fae1bc18cd507096cb08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000l-0690000000-ac374322a53c99e8e8de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-1980000000-50abeeaba9271a98a868	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-1920000000-4722dd3c660c24d7d25f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-1900000000-5bd85eba9d36e9d83f6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-2900000000-af385ddbea4e66223c32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4r-0968000000-38c95649df8b70bd9f8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000e-1940000000-990863e057547a315586	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-1900000000-54012d4f0cd84250558a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-1930000000-366be62f455a577f06b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0219000000-69d025f68c474bb30c84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0002-2900000000-865bad8bd4de79e07ec4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000l-0690000000-bd56d1e87ab7293374f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000i-2980000000-709357272993c579d157	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0219000000-86949feac9e88504971b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-1943000000-bfd1ce460a2d78cd2d3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07or-9860000000-fd59b9b654f27e2af1d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-726e0fb2e3ceb34346cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0395000000-432ec4e16b08699735cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0929-9671000000-26ca8d9f06e9cc23479d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0149000000-371e020762ddc63e4b02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-5694000000-b6ed9771527d78bff691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9430000000-0089746f408a93dd2b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-589baf41ad808048cf98	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

DB13510

HMDB ID

HMDB0249429

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

Buflomedil

Chemspider ID

2373

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

buflomedil (CHEM043551)

Structure for CHEM043551: buflomedil