2-(dimethylamino)quinoline-3-carbaldehyde

• ChemBase ID: 30341
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(nc2c(cc1C=O)cccc2)N(C)C
• Canonical SMILES: O=Cc1cc2ccccc2nc1N(C)C
• InChI: InChI=1S/C12H12N2O/c1-14(2)12-10(8-15)7-9-5-3-4-6-11(9)13-12/h3-8H,1-2H3
• InChIKey: RCRLBHNGTPRGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)quinoline-3-carbaldehyde
• Synonyms: 2-(dimethylamino)-3-quinolinecarbaldehyde; 2-Dimethylamino-quinoline-3-carbaldehyde; 2-(Dimethylamino)quinoline-3-carboxaldehyde 97%; 2-(dimethylamino)quinoline-3-carbaldehyde

Database IDs

• CAS Number: 728035-61-8
• MDL Number: MFCD06010203
• PubChem SID: 160993648
• PubChem CID: 1076116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.466229
• LogD (pH = 7.4): 2.5448015
• Log P: 2.5459042
• Molar Refractivity: 61.3054 cm^3
• Polarizability: 23.688211 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%