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

• ChemBase ID: 251371
• Molecular Formular: C11H11ClN4O2
• Molecular Mass: 266.68364
• Monoisotopic Mass: 266.05705329
• SMILES: n1(nc(nn1)c1ccc(cc1)Cl)C(C(=O)O)CC
• Canonical SMILES: CCC(n1nnc(n1)c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C11H11ClN4O2/c1-2-9(11(17)18)16-14-10(13-15-16)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)
• InChIKey: DLNRSUKGPPULMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035473
• PubChem SID: 164307281
• PubChem CID: 4713627

CALCULATED PROPERTIES

• Acid pKa: 3.5827231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3834031
• LogD (pH = 7.4): -0.09178206
• Log P: 3.296793
• Molar Refractivity: 88.5435 cm^3
• Polarizability: 25.485641 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%