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

• ChemBase ID: 114049
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(n(nc(c1)c1cc2c(OCCO2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12N2O4/c1-15-10(13(16)17)7-9(14-15)8-2-3-11-12(6-8)19-5-4-18-11/h2-3,6-7H,4-5H2,1H3,(H,16,17)
• InChIKey: IDQYMGJAVDKVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652622
• PubChem SID: 162099606
• PubChem CID: 33675821

CALCULATED PROPERTIES

• Acid pKa: 3.2773542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6847696
• LogD (pH = 7.4): -1.9070357
• Log P: 1.5248982
• Molar Refractivity: 77.8167 cm^3
• Polarizability: 26.507183 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.074

Product Information

• Purity: 95+%