5-bromo-4-methylisoquinoline

• ChemBase ID: 65148
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1cc(c2c(c1)cncc2C)Br
• Canonical SMILES: Cc1cncc2c1c(Br)ccc2
• InChI: InChI=1S/C10H8BrN/c1-7-5-12-6-8-3-2-4-9(11)10(7)8/h2-6H,1H3
• InChIKey: TYIXPGHNBIZJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylisoquinoline
• IUPAC Traditional name: 5-bromo-4-methylisoquinoline
• Synonyms: 5-Bromo-4-methylisoquinoline

Database IDs

• CAS Number: 651310-24-6
• MDL Number: MFCD12922846
• PubChem SID: 162030887
• PubChem CID: 21979882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0046031
• LogD (pH = 7.4): 3.02693
• Log P: 3.027224
• Molar Refractivity: 53.0153 cm^3
• Polarizability: 21.36659 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: 96%