3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 250811
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCCO2)cc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C14H14N2O3/c1-16-8-11(9-17)14(15-16)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
• InChIKey: IAIWVFLYNWXZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde
• Synonyms: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07687987
• PubChem SID: 164306721
• PubChem CID: 7131532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7197467
• LogD (pH = 7.4): 1.7197758
• Log P: 1.7197762
• Molar Refractivity: 82.1324 cm^3
• Polarizability: 27.892088 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%