2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 30213
• Molecular Formular: C9H7FN4O2
• Molecular Mass: 222.1758832
• Monoisotopic Mass: 222.0553037
• SMILES: n1n(nnc1c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C9H7FN4O2/c10-7-3-1-6(2-4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: BONKJFMYGUGBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436091-81-5
• MDL Number: MFCD02623411
• PubChem SID: 160993520
• PubChem CID: 674152

CALCULATED PROPERTIES

• Acid pKa: 3.3788853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24804191
• LogD (pH = 7.4): -1.5919641
• Log P: 1.8618706
• Molar Refractivity: 74.9372 cm^3
• Polarizability: 19.672857 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