6-bromo-2-(3-ethoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56369
• Molecular Formular: C18H13BrClNO2
• Molecular Mass: 390.65832
• Monoisotopic Mass: 388.98181834
• SMILES: c1(c2c(nc(c1)c1cc(OCC)ccc1)ccc(c2)Br)C(=O)Cl
• Canonical SMILES: CCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C18H13BrClNO2/c1-2-23-13-5-3-4-11(8-13)17-10-15(18(20)22)14-9-12(19)6-7-16(14)21-17/h3-10H,2H2,1H3
• InChIKey: UPILLIVDCMEAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(3-ethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-bromo-2-(3-ethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Bromo-2-(3-ethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421122
• PubChem SID: 162061132
• PubChem CID: 46779273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3227754
• LogD (pH = 7.4): 5.322778
• Log P: 5.322778
• Molar Refractivity: 94.6928 cm^3
• Polarizability: 38.66251 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false