6-bromoisoquinoline

• ChemBase ID: 64568
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c12cc(ccc1cncc2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
• InChIKey: ZTEATMVVGQUULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinoline
• IUPAC Traditional name: 6-bromoisoquinoline
• Synonyms: 6-Bromo-isoquinoline; 6-Bromoisoquinoline

Database IDs

• CAS Number: 34784-05-9
• MDL Number: MFCD04973299
• PubChem SID: 162030307
• PubChem CID: 313681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4143744
• LogD (pH = 7.4): 2.512356
• Log P: 2.5138028
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 19.60418 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%