2-chloro-6-(dimethylamino)pyridine-3-carbaldehyde

• ChemBase ID: 45039
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: n1c(c(ccc1N(C)C)C=O)Cl
• Canonical SMILES: O=Cc1ccc(nc1Cl)N(C)C
• InChI: InChI=1S/C8H9ClN2O/c1-11(2)7-4-3-6(5-12)8(9)10-7/h3-5H,1-2H3
• InChIKey: WVXSYLMEMVHULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(dimethylamino)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-(dimethylamino)pyridine-3-carbaldehyde
• Synonyms: 2-Chloro-6-(dimethylamino)nicotinaldehyde

Database IDs

• MDL Number: MFCD12827813
• PubChem SID: 162049802
• PubChem CID: 45588339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9947457
• LogD (pH = 7.4): 1.9947983
• Log P: 1.994799
• Molar Refractivity: 51.0933 cm^3
• Polarizability: 18.126326 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112 °C; 111-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%