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

• ChemBase ID: 17090
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: c1(n2cnnn2)ccc(cc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C9H8N4O3/c14-9(15)5-16-8-3-1-7(2-4-8)13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
• InChIKey: LFHALYQHTJOQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 832740-47-3
• MDL Number: MFCD03419501
• PubChem SID: 160980397
• PubChem CID: 3159589

CALCULATED PROPERTIES

• Acid pKa: 3.1492276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9938766
• LogD (pH = 7.4): -3.1229756
• Log P: 0.3309822
• Molar Refractivity: 55.5407 cm^3
• Polarizability: 20.620028 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.226
• Hydrophobicity(logP): 0.75

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%