1-(chloromethyl)isoquinoline

• ChemBase ID: 804923
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1cc2c(cc1)ccnc2CCl
• Canonical SMILES: ClCc1nccc2c1cccc2
• InChI: InChI=1S/C10H8ClN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2
• InChIKey: LSNWNTHKHQTQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)isoquinoline
• IUPAC Traditional name: 1-(chloromethyl)isoquinoline
• Synonyms: 1-CHLOROMETHYL-ISOQUINOLINE

Database IDs

• CAS Number: 27311-65-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3851542
• LogD (pH = 7.4): 2.413391
• Log P: 2.4137642
• Molar Refractivity: 49.696 cm^3
• Polarizability: 20.619637 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%