7-bromo-4-methylisoquinoline

• ChemBase ID: 78180
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1cc2cc(ccc2c(c1)C)Br
• Canonical SMILES: Brc1ccc2c(c1)cncc2C
• InChI: InChI=1S/C10H8BrN/c1-7-5-12-6-8-4-9(11)2-3-10(7)8/h2-6H,1H3
• InChIKey: VQCNWNMFAYTPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-methylisoquinoline
• IUPAC Traditional name: 7-bromo-4-methylisoquinoline
• Synonyms: 7-Bromo-4-methylisoquinoline

Database IDs

• CAS Number: 958880-29-0
• PubChem SID: 162042993
• PubChem CID: 51341964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9573061
• LogD (pH = 7.4): 3.0262508
• Log P: 3.027224
• Molar Refractivity: 53.0153 cm^3
• Polarizability: 21.36236 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant