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

• ChemBase ID: 263656
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nnnn1c1ccccc1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)7-6-9-11-12-13-14(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: LXRYKCMSJDQBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880468
• PubChem SID: 164319566
• PubChem CID: 13504914

CALCULATED PROPERTIES

• Acid pKa: 3.9855487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5647648
• LogD (pH = 7.4): -2.2087033
• Log P: 0.95859766
• Molar Refractivity: 58.3269 cm^3
• Polarizability: 21.726904 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%