8-chloro-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride

• ChemBase ID: 55083
• Molecular Formular: C15H9Cl3N2O
• Molecular Mass: 339.60376
• Monoisotopic Mass: 337.97804596
• SMILES: n1c2c(c(cc1c1cnccc1)C(=O)Cl)cccc2Cl.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2Cl)c1cccnc1.Cl
• InChI: InChI=1S/C15H8Cl2N2O.ClH/c16-12-5-1-4-10-11(15(17)20)7-13(19-14(10)12)9-3-2-6-18-8-9;/h1-8H;1H
• InChIKey: URCDPPNBERIFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 8-chloro-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• Synonyms: 8-Chloro-2-pyridin-3-ylquinoline-4-carbonyl-chloride hydrochloride

Database IDs

• MDL Number: MFCD18205934
• PubChem SID: 162059846
• PubChem CID: 56773459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7179444
• LogD (pH = 7.4): 3.7409575
• Log P: 3.741261
• Molar Refractivity: 78.5061 cm^3
• Polarizability: 32.634987 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false