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

• ChemBase ID: 228987
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: n1n(cc(c1c1cc2c(OCCO2)cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C18H14N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-12H,8-9H2
• InChIKey: HCMYNNSDZGWJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 213748-09-5
• MDL Number: MFCD02705633
• PubChem SID: 164284897
• PubChem CID: 977138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3177636
• LogD (pH = 7.4): 3.3177748
• Log P: 3.3177748
• Molar Refractivity: 86.7253 cm^3
• Polarizability: 34.57452 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.217

Product Information

• Purity: 95%