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

• ChemBase ID: 279731
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1(nnnc1)c1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C9H8N4O3/c14-9(15)5-16-8-3-1-2-7(4-8)13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
• InChIKey: IHKNZQHGINFJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 462067-31-8
• MDL Number: MFCD02598026
• PubChem SID: 164335641
• PubChem CID: 863916

CALCULATED PROPERTIES

• Acid pKa: 3.1896544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9560392
• LogD (pH = 7.4): -3.1162658
• Log P: 0.3309822
• Molar Refractivity: 55.5407 cm^3
• Polarizability: 20.623434 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%