7-chloro-8-methyl-2H,3H-[1,4]dioxino[2,3-g]quinoline

• ChemBase ID: 31609
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: n1c(c(cc2c1cc1c(c2)OCCO1)C)Cl
• Canonical SMILES: Cc1cc2cc3OCCOc3cc2nc1Cl
• InChI: InChI=1S/C12H10ClNO2/c1-7-4-8-5-10-11(16-3-2-15-10)6-9(8)14-12(7)13/h4-6H,2-3H2,1H3
• InChIKey: BHJFYLMSXLVHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2H,3H-[1,4]dioxino[2,3-g]quinoline
• IUPAC Traditional name: 7-chloro-8-methyl-2H,3H-[1,4]dioxino[2,3-g]quinoline
• Synonyms: 7-Chloro-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]-quinoline

Database IDs

• MDL Number: MFCD08899116
• PubChem SID: 160994916
• PubChem CID: 18524424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9816322
• LogD (pH = 7.4): 2.9816756
• Log P: 2.9816763
• Molar Refractivity: 61.844 cm^3
• Polarizability: 24.927767 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false