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

• ChemBase ID: 17155
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(n1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C10H10N4O2/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)
• InChIKey: CJFZFWRBAQCHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204188-85-2
• MDL Number: MFCD01858390
• PubChem SID: 160980462
• PubChem CID: 658345

CALCULATED PROPERTIES

• Acid pKa: 3.5525873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8852905
• LogD (pH = 7.4): -2.303222
• Log P: 1.0557857
• Molar Refractivity: 68.7321 cm^3
• Polarizability: 21.086306 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%