4-bromo-6-methylisoquinoline

• ChemBase ID: 65147
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1c(cc2c(c1)cncc2Br)C
• Canonical SMILES: Cc1ccc2c(c1)c(Br)cnc2
• InChI: InChI=1S/C10H8BrN/c1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-6H,1H3
• InChIKey: UQKURXKBUHYNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methylisoquinoline
• IUPAC Traditional name: 4-bromo-6-methylisoquinoline
• Synonyms: 4-Bromo-6-methylisoquinoline

Database IDs

• CAS Number: 1204298-52-1
• MDL Number: MFCD12922845
• PubChem SID: 162030886
• PubChem CID: 46839917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0040312
• LogD (pH = 7.4): 3.0269225
• Log P: 3.027224
• Molar Refractivity: 53.0153 cm^3
• Polarizability: 21.369684 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: 96%