1-chloro-6-methoxyisoquinoline

• ChemBase ID: 71204
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(nccc2cc(ccc12)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C10H8ClNO/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11/h2-6H,1H3
• InChIKey: UTZJYSXOFHCSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-methoxyisoquinoline
• IUPAC Traditional name: 1-chloro-6-methoxyisoquinoline
• Synonyms: 1-Chloro-6-methoxyisoquinoline

Database IDs

• CAS Number: 132997-77-4
• MDL Number: MFCD06738659
• PubChem SID: 162036806
• PubChem CID: 21901074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.411349
• LogD (pH = 7.4): 2.4115975
• Log P: 2.4116008
• Molar Refractivity: 52.6806 cm^3
• Polarizability: 21.38696 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: 95+%; 98%