1-chloro-3-methylisoquinoline

• ChemBase ID: 248267
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1(nc(cc2c1cccc2)C)Cl
• Canonical SMILES: Cc1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3
• InChIKey: RWAHYDUCMPRQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methylisoquinoline
• IUPAC Traditional name: 1-chloro-3-methylisoquinoline
• Synonyms: 1-chloro-3-methylisoquinoline

Database IDs

• MDL Number: MFCD09261357
• PubChem SID: 164304177
• PubChem CID: 640958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7004044
• LogD (pH = 7.4): 2.7006392
• Log P: 2.700642
• Molar Refractivity: 50.8089 cm^3
• Polarizability: 20.66237 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%