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

• ChemBase ID: 311300
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(nnn1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N4O2/c15-9(16)6-7-14-12-10(11-13-14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: GLOFATPXSACMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21054-67-1
• MDL Number: MFCD01648284

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4378065
• LogD (pH = 7.4): -1.251331
• Log P: 1.9056804
• Molar Refractivity: 79.4202 cm^3
• Polarizability: 21.728231 Å^3
• Polar Surface Area: 80.9 Å^2