5-(chloromethyl)isoquinoline

• ChemBase ID: 292773
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: ClCc1cccc2c1ccnc2
• Canonical SMILES: ClCc1cccc2c1ccnc2
• InChI: InChI=1S/C10H8ClN/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H,6H2
• InChIKey: UHPWUUQXJDAIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)isoquinoline
• IUPAC Traditional name: 5-(chloromethyl)isoquinoline
• Synonyms: 5-(Chloromethyl)isoquinoline

Database IDs

• CAS Number: 76518-58-6
• PubChem SID: 180678304
• PubChem CID: 12018694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2233734
• LogD (pH = 7.4): 2.3306844
• Log P: 2.3322923
• Molar Refractivity: 50.2182 cm^3
• Polarizability: 20.618238 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%