2-methylindolizine-1,3-dicarbaldehyde

• ChemBase ID: 228936
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n12c(c(c(c1C=O)C)C=O)cccc2
• Canonical SMILES: O=Cc1c(C)c(c2n1cccc2)C=O
• InChI: InChI=1S/C11H9NO2/c1-8-9(6-13)10-4-2-3-5-12(10)11(8)7-14/h2-7H,1H3
• InChIKey: IKSCDECLYHGNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylindolizine-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-methylindolizine-1,3-dicarbaldehyde
• Synonyms: 2-Methyl-indolizine-1,3-dicarbaldehyde

Database IDs

• CAS Number: 357317-99-8
• MDL Number: MFCD01647314
• PubChem SID: 164284846
• PubChem CID: 818762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.468187
• LogD (pH = 7.4): 1.468187
• Log P: 1.468187
• Molar Refractivity: 56.2274 cm^3
• Polarizability: 20.41465 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%