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

• ChemBase ID: 55079
• Molecular Formular: C16H12Cl2N2O
• Molecular Mass: 319.18528
• Monoisotopic Mass: 318.03266837
• SMILES: n1c2c(c(cc1c1ccncc1)C(=O)Cl)cccc2C.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2C)c1ccncc1.Cl
• InChI: InChI=1S/C16H11ClN2O.ClH/c1-10-3-2-4-12-13(16(17)20)9-14(19-15(10)12)11-5-7-18-8-6-11;/h2-9H,1H3;1H
• InChIKey: DSSSUQBBQOSKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18205940
• PubChem SID: 162059842
• PubChem CID: 56773455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6301813
• LogD (pH = 7.4): 3.6503725
• Log P: 3.6506376
• Molar Refractivity: 78.7425 cm^3
• Polarizability: 32.54752 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