Methapyrilene hydrochlorideProduct ingredient for Methapyrilene

Name
Methapyrilene hydrochloride
Drug Entry
Methapyrilene

Methapyrilene, formerly marketed in many drug products, was shown to be a potent carcinogen. Manufacturers voluntarily withdrew methapyriline drug products from the market in May and June 1979.

Accession Number
DBSALT000334
Structure
Synonyms
Methapyrilene HCl
UNII
00S42N58OM
CAS Number
135-23-9
Weight
Average: 297.847
Monoisotopic: 297.106646052
Chemical Formula
C14H20ClN3S
InChI Key
BONORRGKLJBGRV-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
IUPAC Name
N-[2-(dimethylamino)ethyl]-N-[(thiophen-2-yl)methyl]pyridin-2-amine hydrochloride
SMILES
Cl.CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1
PubChem Compound
8667
ChemSpider
8345
ChEBI
38213
ChEMBL
CHEMBL1255739
Predicted Properties
PropertyValueSource
Water Solubility0.287 mg/mLALOGPS
logP2.71ALOGPS
logP3.11Chemaxon
logS-3ALOGPS
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area19.37 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity78.16 m3·mol-1Chemaxon
Polarizability29.5 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon