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

• ChemBase ID: 55088
• Molecular Formular: C16H11Cl3N2O
• Molecular Mass: 353.63034
• Monoisotopic Mass: 351.99369602
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cnccc1.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1cccnc1.Cl
• InChI: InChI=1S/C16H10Cl2N2O.ClH/c1-9-13(17)5-4-11-12(16(18)21)7-14(20-15(9)11)10-3-2-6-19-8-10;/h2-8H,1H3;1H
• InChIKey: VKPNJMCKZXKDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl chloride hydrochloride
• Synonyms: 7-Chloro-8-methyl-2-pyridin-3-ylquinoline-4-carbonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD18205931
• PubChem SID: 162059851
• PubChem CID: 56773464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2310266
• LogD (pH = 7.4): 4.2543745
• Log P: 4.2546825
• Molar Refractivity: 83.5473 cm^3
• Polarizability: 34.37817 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