1-chloro-6-methoxy-7-methylisoquinoline

• ChemBase ID: 815635
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(cc2c(cc1OC)ccnc2Cl)C
• Canonical SMILES: COc1cc2ccnc(c2cc1C)Cl
• InChI: InChI=1S/C11H10ClNO/c1-7-5-9-8(6-10(7)14-2)3-4-13-11(9)12/h3-6H,1-2H3
• InChIKey: DWMRLGYYUGVOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-methoxy-7-methylisoquinoline
• IUPAC Traditional name: 1-chloro-6-methoxy-7-methylisoquinoline
• Synonyms: 1-chloro-6-methoxy-7-methylisoquinoline

Database IDs

• CAS Number: 209286-03-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9246497
• LogD (pH = 7.4): 2.9250174
• Log P: 2.9250221
• Molar Refractivity: 57.7218 cm^3
• Polarizability: 23.150549 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%