methyl 1-chloroisoquinoline-5-carboxylate

• ChemBase ID: 800496
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1cc2c(c(c1)C(=O)OC)ccnc2Cl
• Canonical SMILES: COC(=O)c1cccc2c1ccnc2Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)9-4-2-3-8-7(9)5-6-13-10(8)12/h2-6H,1H3
• InChIKey: JRMLTRHNDMMVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-chloroisoquinoline-5-carboxylate
• IUPAC Traditional name: methyl 1-chloroisoquinoline-5-carboxylate
• Synonyms: METHYL 1-CHLOROISOQUINOLINE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5727468
• LogD (pH = 7.4): 2.572749
• Log P: 2.572749
• Molar Refractivity: 58.2427 cm^3
• Polarizability: 23.295471 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%