2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetic acid

• ChemBase ID: 310469
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: DHHUPGJLPIWIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetic acid
• IUPAC Traditional name: (5-chloro-1H-1,3-benzodiazol-2-yl)acetic acid
• Synonyms: (5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-ACETIC ACID; (5-chloro-1H-benzimidazol-2-yl)acetic acid

Database IDs

• CAS Number: 53350-32-6
• MDL Number: MFCD20502952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16301106
• LogD (pH = 7.4): -1.3053329
• Log P: 0.5684476
• Molar Refractivity: 50.5581 cm^3
• Polarizability: 20.728153 Å^3
• Polar Surface Area: 65.98 Å^2
• Acid pKa: 3.4873753
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%