quinoxaline-5-carbaldehyde

• ChemBase ID: 12638
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1cc(c2c(c1)nccn2)C=O
• Canonical SMILES: O=Cc1cccc2c1nccn2
• InChI: InChI=1S/C9H6N2O/c12-6-7-2-1-3-8-9(7)11-5-4-10-8/h1-6H
• InChIKey: XNGYMORBKJLAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-5-carbaldehyde
• IUPAC Traditional name: quinoxaline-5-carbaldehyde
• Synonyms: Quinoxaline-5-carbaldehyde; 5-Formylquinoxaline; Quinoxaline-5-carboxaldehyde

Database IDs

• CAS Number: 141234-08-4
• MDL Number: MFCD00805833
• PubChem SID: 160975945
• PubChem CID: 582505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0115758
• LogD (pH = 7.4): 1.0115807
• Log P: 1.0115807
• Molar Refractivity: 44.0344 cm^3
• Polarizability: 17.96666 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.20853

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%