2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 286026
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1c(C)nc2c1cccc2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-7-11-8-4-2-3-5-9(8)12(7)6-10(13)14;/h2-5H,6H2,1H3,(H,13,14);1H
• InChIKey: VJCYHNKNDZZIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-methyl-1,3-benzodiazol-1-yl)acetic acid hydrochloride
• Synonyms: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09901765
• PubChem SID: 180671557
• PubChem CID: 24271802

CALCULATED PROPERTIES

• Acid pKa: 4.057251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50118685
• LogD (pH = 7.4): -1.6032484
• Log P: -0.44173867
• Molar Refractivity: 50.3905 cm^3
• Polarizability: 20.594137 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%