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

• ChemBase ID: 14497
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(c2ccccc2)nn(nn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N4O2/c14-8(15)6-13-11-9(10-12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
• InChIKey: HXVZLHXCUVJOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21743-68-0
• MDL Number: MFCD00269327
• PubChem SID: 160977804
• PubChem CID: 1086563

CALCULATED PROPERTIES

• Acid pKa: 3.7132857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.072091356
• LogD (pH = 7.4): -1.6203617
• Log P: 1.7149
• Molar Refractivity: 74.7208 cm^3
• Polarizability: 19.89778 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%