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

• ChemBase ID: 25038
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1C)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(n1nnnc1C)c1ccccc1
• InChI: InChI=1S/C10H10N4O2/c1-7-11-12-13-14(7)9(10(15)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,15,16)
• InChIKey: VDKQTPYMKLCTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876716-32-4
• MDL Number: MFCD07643231
• PubChem SID: 160988345
• PubChem CID: 6484162

CALCULATED PROPERTIES

• Acid pKa: 3.4342625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1646585
• LogD (pH = 7.4): -2.503828
• Log P: 0.8901892
• Molar Refractivity: 68.4178 cm^3
• Polarizability: 21.006334 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false