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

• ChemBase ID: 124592
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1nn(cn1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cnnn1
• InChI: InChI=1S/C5H8N4O2/c10-5(11)2-1-3-9-4-6-7-8-9/h4H,1-3H2,(H,10,11)
• InChIKey: OFKHGGBURKUCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92614-90-9
• MDL Number: MFCD11868190
• PubChem SID: 162218945
• PubChem CID: 22996543

CALCULATED PROPERTIES

• Acid pKa: 3.6387274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5016296
• LogD (pH = 7.4): -3.9727662
• Log P: -0.64363104
• Molar Refractivity: 49.0736 cm^3
• Polarizability: 13.465353 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true