1-chloro-5-methylisoquinoline

• ChemBase ID: 288616
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: Cc1cccc2c1ccnc2Cl
• Canonical SMILES: Cc1cccc2c1ccnc2Cl
• InChI: InChI=1S/C10H8ClN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3
• InChIKey: DPAPEFZCOKWLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methylisoquinoline
• IUPAC Traditional name: 1-chloro-5-methylisoquinoline
• Synonyms: 1-Chloro-5-methylisoquinoline

Database IDs

• CAS Number: 24188-79-2
• PubChem SID: 180674147
• PubChem CID: 640957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.082636
• LogD (pH = 7.4): 3.0826926
• Log P: 3.0826933
• Molar Refractivity: 51.2586 cm^3
• Polarizability: 20.661299 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%