7,8-dimethyl-2-(pyridin-4-yl)quinoline-4-carbonyl chloride hydrochloride

• ChemBase ID: 55080
• Molecular Formular: C17H14Cl2N2O
• Molecular Mass: 333.21186
• Monoisotopic Mass: 332.04831844
• SMILES: c12nc(cc(c1ccc(c2C)C)C(=O)Cl)c1ccncc1.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)C)c1ccncc1.Cl
• InChI: InChI=1S/C17H13ClN2O.ClH/c1-10-3-4-13-14(17(18)21)9-15(20-16(13)11(10)2)12-5-7-19-8-6-12;/h3-9H,1-2H3;1H
• InChIKey: GVZODCUYWUTWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(pyridin-4-yl)quinoline-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 7,8-dimethyl-2-(pyridin-4-yl)quinoline-4-carbonyl chloride hydrochloride
• Synonyms: 7,8-Dimethyl-2-pyridin-4-ylquinoline-4-carbonyl-chloride hydrochloride

Database IDs

• MDL Number: MFCD18205929
• PubChem SID: 162059843
• PubChem CID: 56773456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.143339
• LogD (pH = 7.4): 4.1637907
• Log P: 4.164059
• Molar Refractivity: 83.7837 cm^3
• Polarizability: 34.311928 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