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

• ChemBase ID: 285033
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nc(nn1)c1ccccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nnc(n1)c1ccccc1)C
• InChI: InChI=1S/C10H10N4O2/c1-7(10(15)16)14-12-9(11-13-14)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
• InChIKey: ROBHCGWFDVKHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01871021
• PubChem SID: 180670564
• PubChem CID: 2892535

CALCULATED PROPERTIES

• Acid pKa: 3.7664592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5038956
• LogD (pH = 7.4): -1.0714028
• Log P: 2.2393959
• Molar Refractivity: 79.2147 cm^3
• Polarizability: 21.728216 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%