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

• ChemBase ID: 17830
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c1(n2cnnn2)ccc(cc1)OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C10H10N4O3/c1-7(10(15)16)17-9-4-2-8(3-5-9)14-6-11-12-13-14/h2-7H,1H3,(H,15,16)
• InChIKey: LQXQKXFJECQNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419502
• PubChem SID: 160981137
• PubChem CID: 6485344

CALCULATED PROPERTIES

• Acid pKa: 3.220274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3584976
• LogD (pH = 7.4): -2.5420644
• Log P: 0.8997464
• Molar Refractivity: 60.0346 cm^3
• Polarizability: 22.444166 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.059

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%