8-chloroisoquinoline

• ChemBase ID: 64570
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c12c(Cl)cccc1ccnc2
• Canonical SMILES: Clc1cccc2c1cncc2
• InChI: InChI=1S/C9H6ClN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
• InChIKey: OXAMVYYZTULFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroisoquinoline
• IUPAC Traditional name: 8-chloroisoquinoline
• Synonyms: 8-Chloro-isoquinoline; 8-Chloroisoquinoline; 8-Chloroisoquinoline 95%

Database IDs

• CAS Number: 34784-07-1
• MDL Number: MFCD07644622
• PubChem SID: 162030309
• PubChem CID: 640954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3095386
• LogD (pH = 7.4): 2.348568
• Log P: 2.3490949
• Molar Refractivity: 45.1561 cm^3
• Polarizability: 18.836016 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C367405

Substituted isoquinoline.

REFERENCES

• Graulich, A., et al.: J. Med. Chem., 48, 4972 (2005)