3-methylquinoxaline-2-carbaldehyde

• ChemBase ID: 174236
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1ccc2c(c1)nc(c(n2)C)C=O
• Canonical SMILES: O=Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C10H8N2O/c1-7-10(6-13)12-9-5-3-2-4-8(9)11-7/h2-6H,1H3
• InChIKey: AZIGGTBMCCWNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoxaline-2-carbaldehyde
• IUPAC Traditional name: 3-methylquinoxaline-2-carbaldehyde
• Synonyms: 3-Methyl-2-quinoxalinecarboxaldehyde; 3-methyl-2-quinoxalinecarbaldehyde

Database IDs

• CAS Number: 25519-55-5
• MDL Number: MFCD02110485
• PubChem SID: 164230146
• PubChem CID: 588800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8174603
• LogD (pH = 7.4): 1.8174936
• Log P: 1.817494
• Molar Refractivity: 48.2407 cm^3
• Polarizability: 19.73544 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M326050

Intermediate for the preparation of 3-Methyl-quinoxaline-2-carboxylic Acid.