7-bromoisoquinoline

• ChemBase ID: 53032
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c1ncc2c(c1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)cncc2
• InChI: InChI=1S/C9H6BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
• InChIKey: KABRXLINDSPGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinoline
• IUPAC Traditional name: 7-bromoisoquinoline
• Synonyms: 7-Bromoisoquinoline

Database IDs

• CAS Number: 58794-09-5
• MDL Number: MFCD07368661
• PubChem SID: 162057795
• PubChem CID: 12257441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.487526
• LogD (pH = 7.4): 2.5134594
• Log P: 2.5138028
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 19.603968 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

REFERENCES

• Sato, Y., et al.: Biosci., Biotechnol., Biochem., 72, 2992 (2008)
• Apsel, B., et al.: Nat. Chem. Biol., 4, 691 (2008)