4-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)butanoic acid

• ChemBase ID: 265696
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1c(nnn1CCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C11H12N4O2/c16-10(17)7-4-8-15-13-11(12-14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)
• InChIKey: WSRYMQSWEWOMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01648283
• PubChem SID: 164321606
• PubChem CID: 12021775

CALCULATED PROPERTIES

• Acid pKa: 4.0591455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72672915
• LogD (pH = 7.4): -0.96733403
• Log P: 2.17998
• Molar Refractivity: 84.1752 cm^3
• Polarizability: 23.560852 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%