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

• ChemBase ID: 30153
• Molecular Formular: C9H7ClN4O2
• Molecular Mass: 238.63048
• Monoisotopic Mass: 238.02575316
• SMILES: c1(nn(nn1)CC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClN4O2/c10-7-4-2-1-3-6(7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: XTEQROKRTGIKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5626-38-0
• MDL Number: MFCD01029788
• PubChem SID: 160993460
• PubChem CID: 692366

CALCULATED PROPERTIES

• Acid pKa: 3.4444253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23218602
• LogD (pH = 7.4): -1.1560051
• Log P: 2.279088
• Molar Refractivity: 79.5256 cm^3
• Polarizability: 21.853313 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false