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

• ChemBase ID: 250891
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(n[nH]c1)c1cc2c(OCCCO2)cc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H12N2O3/c16-8-10-7-14-15-13(10)9-2-3-11-12(6-9)18-5-1-4-17-11/h2-3,6-8H,1,4-5H2,(H,14,15)
• InChIKey: YPTBUFWKRCIYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07692340
• PubChem SID: 164306801
• PubChem CID: 7063901

CALCULATED PROPERTIES

• Acid pKa: 12.747263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5960594
• LogD (pH = 7.4): 1.5960977
• Log P: 1.5961001
• Molar Refractivity: 66.9164 cm^3
• Polarizability: 26.13171 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%