1-bromo-4-methylisoquinolin-3-amine

• ChemBase ID: 83701
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c(c2ccccc2c(c1N)C)Br
• Canonical SMILES: Nc1nc(Br)c2c(c1C)cccc2
• InChI: InChI=1S/C10H9BrN2/c1-6-7-4-2-3-5-8(7)9(11)13-10(6)12/h2-5H,1H3,(H2,12,13)
• InChIKey: YCVJUPIKBPADHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylisoquinolin-3-amine
• IUPAC Traditional name: 1-bromo-4-methylisoquinolin-3-amine
• Synonyms: 1-bromo-4-methylisoquinolin-3-amine

Database IDs

• MDL Number: MFCD00160676
• PubChem SID: 162070818
• PubChem CID: 289846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9888852
• LogD (pH = 7.4): 2.9981582
• Log P: 2.9982777
• Molar Refractivity: 58.8714 cm^3
• Polarizability: 22.573675 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true