1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 131951
• Molecular Formular: C19H21Cl2N3
• Molecular Mass: 362.29614
• Monoisotopic Mass: 361.11125305
• SMILES: c1ccc2c(c1)nc(n2Cc1ccc(cc1)Cl)CN1CCCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2.Cl
• InChI: InChI=1S/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H
• InChIKey: DNFMJYXRIMLMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: clemizole hydrochloride
• Synonyms: Clemizole hydrochloride; 1-p-Chlorobenzyl-2-(1-pyrrolidinyl)methylbenzimidazole hydrochloride; 1-对氯苄基-2-(1-吡咯烷基)甲基苯并咪唑 盐酸盐; 吡咯咪唑 盐酸盐

Database IDs

• CAS Number: 1163-36-6
• EC Number: 214-605-4
• MDL Number: MFCD00051435
• PubChem SID: 162226228; 24278319
• PubChem CID: 5309446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.012405
• LogD (pH = 7.4): 3.7269661
• Log P: 4.2320585
• Molar Refractivity: 94.6933 cm^3
• Polarizability: 37.896534 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD6730000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HRH1(3269)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C19H20ClN3 · HCl

DETAILS

Sigma Aldrich - C5040

Biochem/physiol Actions
H1 histamine receptor antagonist.