2-chloro-7-ethoxyquinoline-3-carbaldehyde

• ChemBase ID: 76582
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: n1c(c(cc2c1cc(cc2)OCC)C=O)Cl
• Canonical SMILES: CCOc1ccc2c(c1)nc(c(c2)C=O)Cl
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-10-4-3-8-5-9(7-15)12(13)14-11(8)6-10/h3-7H,2H2,1H3
• InChIKey: IIWVEXSCELRQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-ethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-ethoxyquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-7-ethoxy-quinoline-3-carbaldehyde; 2-Chloro-7-ethoxyquinoline-3-carboxaldehyde

Database IDs

• CAS Number: 129798-05-6
• MDL Number: MFCD00995828
• PubChem SID: 162041486
• PubChem CID: 767416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.86676
• LogD (pH = 7.4): 2.8667614
• Log P: 2.8667614
• Molar Refractivity: 63.6412 cm^3
• Polarizability: 25.133432 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.401

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%