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

• ChemBase ID: 11568
• Molecular Formular: C12H13N5O3
• Molecular Mass: 275.26332
• Monoisotopic Mass: 275.1018393
• SMILES: c1(nnn[nH]1)NC(=O)CC(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(Nc1nnn[nH]1)CC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H13N5O3/c18-10(13-12-14-16-17-15-12)6-9(7-11(19)20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20)(H2,13,14,15,16,17,18)
• InChIKey: UGHHCYZCMXVDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 3-phenyl-4-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]butanoic acid
• Synonyms: 3-Phenyl-4-(1H-tetrazol-5-ylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 428504-04-5
• MDL Number: MFCD02853254
• PubChem SID: 160974875
• PubChem CID: 568929

CALCULATED PROPERTIES

• Acid pKa: 2.8669293
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2598095
• LogD (pH = 7.4): -3.9420156
• Log P: 0.8412505
• Molar Refractivity: 72.7928 cm^3
• Polarizability: 26.030123 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false