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

• ChemBase ID: 264689
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)C1CC1.Cl
• InChI: InChI=1S/C12H12N2O2.ClH/c15-11(16)7-14-10-4-2-1-3-9(10)13-12(14)8-5-6-8;/h1-4,8H,5-7H2,(H,15,16);1H
• InChIKey: ZTPLPNDISQYZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209534
• PubChem SID: 164320599
• PubChem CID: 47002262

CALCULATED PROPERTIES

• Acid pKa: 4.0471983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31524497
• LogD (pH = 7.4): -0.9691816
• Log P: 0.40902886
• Molar Refractivity: 57.7897 cm^3
• Polarizability: 23.548227 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%