2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanoic acid

• ChemBase ID: 276555
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(C(C(=O)O)Cc2ccccc2)nnnc1C
• Canonical SMILES: OC(=O)C(n1nnnc1C)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O2/c1-8-12-13-14-15(8)10(11(16)17)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)
• InChIKey: IKDRNMRRAQQCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19282299
• PubChem SID: 164332465
• PubChem CID: 12967958

CALCULATED PROPERTIES

• Acid pKa: 3.6529877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6654121
• LogD (pH = 7.4): -2.144974
• Log P: 1.1788504
• Molar Refractivity: 73.1728 cm^3
• Polarizability: 22.838219 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%