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

• ChemBase ID: 252637
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(c(n[nH]c1)c1cc2c(OCCO2)cc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H10N2O3/c15-7-9-6-13-14-12(9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7H,3-4H2,(H,13,14)
• InChIKey: WHHUOCWLINQUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05181565
• PubChem SID: 164308547
• PubChem CID: 8027336

CALCULATED PROPERTIES

• Acid pKa: 12.7466345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5360998
• LogD (pH = 7.4): 1.5361379
• Log P: 1.5361403
• Molar Refractivity: 62.051 cm^3
• Polarizability: 24.29151 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%