1,3-dichloro-6-methoxyisoquinoline

• ChemBase ID: 92135
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: n1c(c2ccc(cc2cc1Cl)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)cc(nc2Cl)Cl
• InChI: InChI=1S/C10H7Cl2NO/c1-14-7-2-3-8-6(4-7)5-9(11)13-10(8)12/h2-5H,1H3
• InChIKey: MDGSCLLECOTDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-6-methoxyisoquinoline
• IUPAC Traditional name: 1,3-dichloro-6-methoxyisoquinoline
• Synonyms: 1,3-Dichloro-6-methoxyisoquinoline; 1,3-Dichloro-6-methoxyisoquinoline 98%

Database IDs

• CAS Number: 24623-39-0
• MDL Number: MFCD09258765
• PubChem SID: 162078833
• PubChem CID: 22250267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2358227
• LogD (pH = 7.4): 3.2358227
• Log P: 3.2358227
• Molar Refractivity: 58.5467 cm^3
• Polarizability: 23.316647 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Air Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%