quinoline-6-carbaldehyde

• ChemBase ID: 14508
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c12c(ccc(c1)C=O)nccc2
• Canonical SMILES: O=Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H7NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-7H
• InChIKey: VUAOIXANWIFYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-6-carbaldehyde
• IUPAC Traditional name: quinoline-6-carbaldehyde
• Synonyms: Quinoline-6-carboxaldehyde 97%; 6-quinolinecarbaldehyde; Quinoline-6-carbaldehyde; 6-Quinolinecarboxaldehyde

Database IDs

• CAS Number: 4113-04-6
• MDL Number: MFCD00805836
• PubChem SID: 160977815
• PubChem CID: 765653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8272827
• LogD (pH = 7.4): 1.8431958
• Log P: 1.8434029
• Molar Refractivity: 46.5633 cm^3
• Polarizability: 18.884977 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds