1-chloro-6-methylisoquinoline

• ChemBase ID: 802730
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1cc2c(cc1C)ccnc2Cl
• Canonical SMILES: Cc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C10H8ClN/c1-7-2-3-9-8(6-7)4-5-12-10(9)11/h2-6H,1H3
• InChIKey: VBKBNFQWNBALDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-methylisoquinoline
• IUPAC Traditional name: 1-chloro-6-methylisoquinoline
• Synonyms: 1-CHLORO-6-METHYLISOQUINOLINE

Database IDs

• CAS Number: 209286-73-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.082474
• LogD (pH = 7.4): 3.0826907
• Log P: 3.0826933
• Molar Refractivity: 51.2586 cm^3
• Polarizability: 20.661942 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%