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

• ChemBase ID: 14321
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(n2cnnn2)ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C9H8N4O2/c14-9(15)5-7-1-3-8(4-2-7)13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
• InChIKey: OGYBWZMCGUWWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 462068-57-1
• MDL Number: MFCD02230863
• PubChem SID: 160977628
• PubChem CID: 841658

CALCULATED PROPERTIES

• Acid pKa: 3.7814138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0717349
• LogD (pH = 7.4): -2.6224031
• Log P: 0.6484184
• Molar Refractivity: 54.3005 cm^3
• Polarizability: 19.893764 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%