3-(4-chlorophenyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 76734
• Molecular Formular: C10H10Cl2N4O2
• Molecular Mass: 289.118
• Monoisotopic Mass: 288.01808094
• SMILES: n1nncn1C(c1ccc(cc1)Cl)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CC(n1cnnn1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H9ClN4O2.ClH/c11-8-3-1-7(2-4-8)9(5-10(16)17)15-6-12-13-14-15;/h1-4,6,9H,5H2,(H,16,17);1H
• InChIKey: GXJVWVCLGFDNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(1,2,3,4-tetrazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(4-Chlorophenyl)-3-(1H-tetrazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09864822
• PubChem SID: 162041637
• PubChem CID: 44118586

CALCULATED PROPERTIES

• Acid pKa: 3.5940685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44509715
• LogD (pH = 7.4): -1.8891114
• Log P: 1.4559926
• Molar Refractivity: 73.4062 cm^3
• Polarizability: 23.02346 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant