quinoxaline-6-carbaldehyde

• ChemBase ID: 11421
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c12nccnc1ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H6N2O/c12-6-7-1-2-8-9(5-7)11-4-3-10-8/h1-6H
• InChIKey: UGOIXUFOAODGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-6-carbaldehyde
• IUPAC Traditional name: quinoxaline-6-carbaldehyde
• Synonyms: Quinoxaline-6-carbaldehyde; 6-Formylquinoxaline; Quinoxaline-6-carboxaldehyde

Database IDs

• CAS Number: 130345-50-5
• MDL Number: MFCD00805834
• PubChem SID: 160974728
• PubChem CID: 763958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0115601
• LogD (pH = 7.4): 1.0115805
• Log P: 1.0115807
• Molar Refractivity: 44.0344 cm^3
• Polarizability: 17.96277 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.24753
• Hydrophobicity(logP): 1.095

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%