1-chloro-5-methoxyisoquinoline

• ChemBase ID: 115628
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c12c(nccc1c(OC)ccc2)Cl
• Canonical SMILES: COc1cccc2c1ccnc2Cl
• InChI: InChI=1S/C10H8ClNO/c1-13-9-4-2-3-8-7(9)5-6-12-10(8)11/h2-6H,1H3
• InChIKey: DVHOIKSDQCZHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methoxyisoquinoline
• IUPAC Traditional name: 1-chloro-5-methoxyisoquinoline
• Synonyms: 1-chloro-5-methoxyisoquinoline

Database IDs

• CAS Number: 106462-85-5
• MDL Number: MFCD11846291
• PubChem SID: 162100402
• PubChem CID: 21889787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4115927
• LogD (pH = 7.4): 2.4116006
• Log P: 2.4116008
• Molar Refractivity: 52.6806 cm^3
• Polarizability: 21.389505 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.845

Product Information

• Purity: 95+%; 98%