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

• ChemBase ID: 17175
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(nnnc1)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C9H8N4O2/c14-9(15)8(13-6-10-11-12-13)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)
• InChIKey: SMVWFPKUWFVUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876716-29-9
• MDL Number: MFCD07186413
• PubChem SID: 160980482
• PubChem CID: 3159646

CALCULATED PROPERTIES

• Acid pKa: 3.3169308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3996704
• LogD (pH = 7.4): -2.6553395
• Log P: 0.7671244
• Molar Refractivity: 63.9771 cm^3
• Polarizability: 19.256733 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.073

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%