2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carbaldehyde

• ChemBase ID: 235820
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c12c(cnc(c1)C=O)OCCO2
• Canonical SMILES: O=Cc1ncc2c(c1)OCCO2
• InChI: InChI=1S/C8H7NO3/c10-5-6-3-7-8(4-9-6)12-2-1-11-7/h3-5H,1-2H2
• InChIKey: OMWBUWDHEZIMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carbaldehyde
• IUPAC Traditional name: 2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carbaldehyde
• Synonyms: 2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carbaldehyde

Database IDs

• MDL Number: MFCD09907902
• PubChem SID: 164291730
• PubChem CID: 21873668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61907315
• LogD (pH = 7.4): 0.6552683
• Log P: 0.65575135
• Molar Refractivity: 41.0573 cm^3
• Polarizability: 15.69901 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%