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

• ChemBase ID: 121090
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(c(n[nH]c1)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H10N2O4/c15-12(16)8-6-13-14-11(8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: MVEKIIOGRJIBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazole-4-carboxylic acid; 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444450
• PubChem SID: 162215443
• PubChem CID: 16227347

CALCULATED PROPERTIES

• Acid pKa: 3.3838332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6362807
• LogD (pH = 7.4): -1.9293699
• Log P: 1.481221
• Molar Refractivity: 62.7232 cm^3
• Polarizability: 24.750278 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 - 289°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%