2-[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 250586
• Molecular Formular: C9H7ClN4O2
• Molecular Mass: 238.63048
• Monoisotopic Mass: 238.02575316
• SMILES: n1n(nnc1c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClN4O2/c10-7-3-1-6(2-4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: IFIZLMBMWFHCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-chlorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(4-chlorophenyl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: [5-(4-chlorophenyl)-2H-tetrazol-2-yl]acetic acid

Database IDs

• CAS Number: 27582-37-2
• MDL Number: MFCD00662694
• PubChem SID: 164306496
• PubChem CID: 1096293

CALCULATED PROPERTIES

• Acid pKa: 3.3926213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18236323
• LogD (pH = 7.4): -1.170985
• Log P: 2.279088
• Molar Refractivity: 79.5256 cm^3
• Polarizability: 21.838188 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.983

Product Information

• Purity: 95%