2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56346
• Molecular Formular: C17H10ClNO3
• Molecular Mass: 311.7192
• Monoisotopic Mass: 311.03492087
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(OCO2)cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H10ClNO3/c18-17(20)12-8-14(19-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2
• InChIKey: GCHYWUOYLFJJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbonyl chloride
• Synonyms: 2-(1,3-Benzodioxol-5-yl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421086
• PubChem SID: 162061109
• PubChem CID: 46779252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9780943
• LogD (pH = 7.4): 3.9781218
• Log P: 3.9781222
• Molar Refractivity: 81.6251 cm^3
• Polarizability: 34.105522 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false