4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzoic acid hydrochloride

• ChemBase ID: 55701
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: c1(nc2c(n1Cc1ccc(cc1)C(=O)O)cccc2)C.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1c(C)nc2c1cccc2.Cl
• InChI: InChI=1S/C16H14N2O2.ClH/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(9-7-12)16(19)20;/h2-9H,10H2,1H3,(H,19,20);1H
• InChIKey: MTSVVGYWJBKATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]benzoic acid hydrochloride
• Synonyms: 4-[(2-Methyl-1H-benzimidazol-1-yl)methyl]-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD19103289
• PubChem SID: 162060464
• PubChem CID: 56773707

CALCULATED PROPERTIES

• Acid pKa: 4.1544046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4127295
• LogD (pH = 7.4): 0.2775996
• Log P: 1.4771848
• Molar Refractivity: 76.1747 cm^3
• Polarizability: 30.090769 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false