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

• ChemBase ID: 55089
• Molecular Formular: C15H9Cl3N2O
• Molecular Mass: 339.60376
• Monoisotopic Mass: 337.97804596
• SMILES: c1(c2c(nc(c1)c1ncccc1)ccc(c2)Cl)C(=O)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccccn1)C(=O)Cl.Cl
• InChI: InChI=1S/C15H8Cl2N2O.ClH/c16-9-4-5-12-10(7-9)11(15(17)20)8-14(19-12)13-3-1-2-6-18-13;/h1-8H;1H
• InChIKey: OXDHHZDEQKGJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyridin-2-yl)quinoline-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 6-chloro-2-(pyridin-2-yl)quinoline-4-carbonyl chloride hydrochloride
• Synonyms: 6-Chloro-2-pyridin-2-ylquinoline-4-carbonyl-chloride hydrochloride

Database IDs

• MDL Number: MFCD18205918
• PubChem SID: 162059852
• PubChem CID: 56773465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1259522
• LogD (pH = 7.4): 4.1270967
• Log P: 4.1271114
• Molar Refractivity: 78.1341 cm^3
• Polarizability: 32.61378 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