1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 272709
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1(nnn(c1C)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H11N3O4/c1-7-11(12(16)17)13-14-15(7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: SPUKSOAJZKGHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12540701
• PubChem SID: 164328619
• PubChem CID: 43332482

CALCULATED PROPERTIES

• Acid pKa: 2.8477042
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.165365
• LogD (pH = 7.4): -2.0558498
• Log P: 1.4343156
• Molar Refractivity: 65.768 cm^3
• Polarizability: 25.020296 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%