1-chloro-7-methylisoquinoline

• ChemBase ID: 804256
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1(cc2c(cc1)ccnc2Cl)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h2-6H,1H3
• InChIKey: FBQJSTRRHBTMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-7-methylisoquinoline
• IUPAC Traditional name: 1-chloro-7-methylisoquinoline
• Synonyms: 1-CHLORO-7-METHYLISOQUINOLINE

Database IDs

• CAS Number: 24188-80-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0826283
• LogD (pH = 7.4): 3.0826926
• Log P: 3.0826933
• Molar Refractivity: 51.2586 cm^3
• Polarizability: 20.660788 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%