3-chloro-1-methoxyisoquinoline

• ChemBase ID: 65074
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1ccc2c(c1)c(nc(c2)Cl)OC
• Canonical SMILES: COc1nc(Cl)cc2c1cccc2
• InChI: InChI=1S/C10H8ClNO/c1-13-10-8-5-3-2-4-7(8)6-9(11)12-10/h2-6H,1H3
• InChIKey: SNAJJTHVSPRNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methoxyisoquinoline
• IUPAC Traditional name: 3-chloro-1-methoxyisoquinoline
• Synonyms: 3-Chloro-1-methoxyisoquinoline

Database IDs

• CAS Number: 24649-22-7
• MDL Number: MFCD00160677
• PubChem SID: 162030813
• PubChem CID: 20562895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.006058
• LogD (pH = 7.4): 3.0060582
• Log P: 3.0060582
• Molar Refractivity: 52.9941 cm^3
• Polarizability: 21.390497 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%