1,5-dichloroisoquinoline

• ChemBase ID: 294521
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: Clc1nccc2c(Cl)cccc12
• Canonical SMILES: Clc1cccc2c1ccnc2Cl
• InChI: InChI=1S/C9H5Cl2N/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
• InChIKey: IKLNCVLTIQMRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloroisoquinoline
• IUPAC Traditional name: 1,5-dichloroisoquinoline
• Synonyms: 1,5-Dichloroisoquinoline

Database IDs

• CAS Number: 70810-23-0
• MDL Number: MFCD11846292
• PubChem SID: 180680052
• PubChem CID: 298623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1733155
• LogD (pH = 7.4): 3.1733167
• Log P: 3.1733167
• Molar Refractivity: 51.0222 cm^3
• Polarizability: 20.737524 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%