quinoxaline-2-carbaldehyde

• ChemBase ID: 24628
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: n1c2c(ncc1C=O)cccc2
• Canonical SMILES: O=Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C9H6N2O/c12-6-7-5-10-8-3-1-2-4-9(8)11-7/h1-6H
• InChIKey: UJEHWLFUEQHEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2-carbaldehyde
• IUPAC Traditional name: quinoxaline-2-carbaldehyde
• Synonyms: 2-Quinoxalinecarbaldehyde; Quinoxalin-2-carboxaldehyde; 2-Quinoxalinecarboxaldehyde; Quinoxaline-2-carbaldehyde; 2-Formylquinoxaline; Quinoxaline-2-carboxaldehyde 97%; 2-ForMylquinoxaline

Database IDs

• CAS Number: 1593-08-4
• MDL Number: MFCD00272280
• PubChem SID: 160987935
• PubChem CID: 594088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6861173
• LogD (pH = 7.4): 1.6861237
• Log P: 1.6861238
• Molar Refractivity: 43.6492 cm^3
• Polarizability: 17.970213 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C; 109 - 111°C
• Partition Coefficient: 1.17053
• Hydrophobicity(logP): 1.249

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - Q765200

A 2-substituted quinoxaline derivative used in the the preparation of stabilized hemiacetals with a wide range of cosmetic uses.