1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 256171
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(nnn(c1)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H9N3O4/c15-11(16)8-6-14(13-12-8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,15,16)
• InChIKey: XZUIHMANNVXSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686787
• PubChem SID: 164312081
• PubChem CID: 28819392

CALCULATED PROPERTIES

• Acid pKa: 3.0164318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2129316
• LogD (pH = 7.4): -2.237869
• Log P: 1.2347542
• Molar Refractivity: 60.6183 cm^3
• Polarizability: 23.269348 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%