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

• ChemBase ID: 17135
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
• InChIKey: LPODEKMPICKOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Chloro-1H-benzoimidazol-2-yl)-propionic acid; 3-(5-chloro-1H-benzo[d]imidazol-2-yl)propanoic acid; 3-(6-Chloro-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• CAS Number: 82138-56-5
• MDL Number: MFCD06753442; MFCD07186400
• PubChem SID: 160980442
• PubChem CID: 6484140

CALCULATED PROPERTIES

• Acid pKa: 3.9506848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25864246
• LogD (pH = 7.4): -1.2758832
• Log P: 0.51052934
• Molar Refractivity: 55.1073 cm^3
• Polarizability: 22.562376 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.799

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%