1,3-dichloro-6-methylisoquinoline

• ChemBase ID: 291415
• Molecular Formular: C10H7Cl2N
• Molecular Mass: 212.07528
• Monoisotopic Mass: 210.99555459
• SMILES: Cc1cc2c(c(Cl)nc(Cl)c2)cc1
• Canonical SMILES: Cc1ccc2c(c1)cc(nc2Cl)Cl
• InChI: InChI=1S/C10H7Cl2N/c1-6-2-3-8-7(4-6)5-9(11)13-10(8)12/h2-5H,1H3
• InChIKey: IQQBGIAYCYYEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-6-methylisoquinoline
• IUPAC Traditional name: 1,3-dichloro-6-methylisoquinoline
• Synonyms: 1,3-Dichloro-6-methylisoquinoline

Database IDs

• CAS Number: 21902-38-5
• MDL Number: MFCD11112095
• PubChem SID: 180676946
• PubChem CID: 46739351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9069152
• LogD (pH = 7.4): 3.9069152
• Log P: 3.9069152
• Molar Refractivity: 57.1247 cm^3
• Polarizability: 22.559578 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%