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

• ChemBase ID: 55099
• Molecular Formular: C15H10Cl2N2O
• Molecular Mass: 305.1587
• Monoisotopic Mass: 304.01701831
• SMILES: c1(cc(nc2c1cccc2)c1cnccc1)C(=O)Cl.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2)c1cccnc1.Cl
• InChI: InChI=1S/C15H9ClN2O.ClH/c16-15(19)12-8-14(10-4-3-7-17-9-10)18-13-6-2-1-5-11(12)13;/h1-9H;1H
• InChIKey: XNEKKYDACOGSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18205906
• PubChem SID: 162059862
• PubChem CID: 56773475

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.1139705
• LogD (pH = 7.4): 3.1369138
• Log P: 3.1372163
• Molar Refractivity: 73.7013 cm^3
• Polarizability: 30.78445 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false