1-chloro-7-methoxyisoquinoline

• ChemBase ID: 814115
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(cc2c(cc1)ccnc2Cl)OC
• Canonical SMILES: COc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C10H8ClNO/c1-13-8-3-2-7-4-5-12-10(11)9(7)6-8/h2-6H,1H3
• InChIKey: SSBMOLGNIQJGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-7-methoxyisoquinoline
• IUPAC Traditional name: 1-chloro-7-methoxyisoquinoline
• Synonyms: 1-chloro-7-methoxyisoquinoline

Database IDs

• CAS Number: 53533-54-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4115415
• LogD (pH = 7.4): 2.4115999
• Log P: 2.4116008
• Molar Refractivity: 52.6806 cm^3
• Polarizability: 21.385445 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%