5-chloro-2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 259704
• Molecular Formular: C9H7ClN4O3
• Molecular Mass: 254.62988
• Monoisotopic Mass: 254.02066778
• SMILES: n1(c2cc(c(cc2Cl)C(=O)O)OC)nnnc1
• Canonical SMILES: COc1cc(c(cc1C(=O)O)Cl)n1cnnn1
• InChI: InChI=1S/C9H7ClN4O3/c1-17-8-3-7(14-4-11-12-13-14)6(10)2-5(8)9(15)16/h2-4H,1H3,(H,15,16)
• InChIKey: VQPHTYSHDMQOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-methoxy-4-(1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 5-chloro-2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD03419549
• PubChem SID: 164315614
• PubChem CID: 16775238

CALCULATED PROPERTIES

• Acid pKa: 3.9906602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40382642
• LogD (pH = 7.4): -2.0497773
• Log P: 1.1146265
• Molar Refractivity: 61.5171 cm^3
• Polarizability: 22.567205 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 331 - 333°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%