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

• ChemBase ID: 30670
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: n1c(c(cc2c1cc1c(c2)OCCO1)C=O)Cl
• Canonical SMILES: O=Cc1cc2cc3OCCOc3cc2nc1Cl
• InChI: InChI=1S/C12H8ClNO3/c13-12-8(6-15)3-7-4-10-11(5-9(7)14-12)17-2-1-16-10/h3-6H,1-2H2
• InChIKey: QRUKDHRPKVWTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02853692
• PubChem SID: 160993977
• PubChem CID: 2771949

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1807551
• LogD (pH = 7.4): 2.1807573
• Log P: 2.1807573
• Molar Refractivity: 63.3868 cm^3
• Polarizability: 25.0962 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false