3-chloro-7-methylisoquinoline

• ChemBase ID: 291441
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: Cc1cc2c(cc1)cc(Cl)nc2
• Canonical SMILES: Cc1ccc2c(c1)cnc(c2)Cl
• InChI: InChI=1S/C10H8ClN/c1-7-2-3-8-5-10(11)12-6-9(8)4-7/h2-6H,1H3
• InChIKey: OZGPSMOHOBPNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-methylisoquinoline
• IUPAC Traditional name: 3-chloro-7-methylisoquinoline
• Synonyms: 3-Chloro-7-methylisoquinoline

Database IDs

• CAS Number: 1033201-77-2
• MDL Number: MFCD10699649
• PubChem SID: 180676972
• PubChem CID: 21061717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.082661
• LogD (pH = 7.4): 3.0826929
• Log P: 3.0826933
• Molar Refractivity: 51.2586 cm^3
• Polarizability: 20.653378 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%