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

• ChemBase ID: 31528
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c1(nnn[nH]1)c1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C9H8N4O3/c14-8(15)5-16-7-4-2-1-3-6(7)9-10-12-13-11-9/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
• InChIKey: ADFOLGGCCGYZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)phenoxyacetic acid
• Synonyms: [2-(1H-Tetrazol-5-yl)-phenoxy]-acetic acid

Database IDs

• MDL Number: MFCD07800577
• PubChem SID: 160994835
• PubChem CID: 5307067

CALCULATED PROPERTIES

• Acid pKa: 3.3367963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7057798
• LogD (pH = 7.4): -4.4258056
• Log P: 0.57411796
• Molar Refractivity: 65.968 cm^3
• Polarizability: 20.63208 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false