5-(chloromethyl)isoquinoline hydrochloride

• ChemBase ID: 292774
• Molecular Formular: C10H9Cl2N
• Molecular Mass: 214.09116
• Monoisotopic Mass: 213.01120465
• SMILES: Cl.ClCc1cccc2c1ccnc2
• Canonical SMILES: ClCc1cccc2c1ccnc2.Cl
• InChI: InChI=1S/C10H8ClN.ClH/c11-6-8-2-1-3-9-7-12-5-4-10(8)9;/h1-5,7H,6H2;1H
• InChIKey: KBVRPRVLDOEOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80278-68-8
• PubChem SID: 180678305
• PubChem CID: 68182290

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+%