6-bromo-2,3-dihydro-1H-isoindol-5-amine

• ChemBase ID: 274661
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: c1(c(cc2c(c1)CNC2)Br)N
• Canonical SMILES: Brc1cc2CNCc2cc1N
• InChI: InChI=1S/C8H9BrN2/c9-7-1-5-3-11-4-6(5)2-8(7)10/h1-2,11H,3-4,10H2
• InChIKey: WZLBPYWHULGMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1H-isoindol-5-amine
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1H-isoindol-5-amine
• Synonyms: 6-bromo-2,3-dihydro-1H-isoindol-5-amine

Database IDs

• MDL Number: MFCD18838934
• PubChem SID: 164330571
• PubChem CID: 54593310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9281353
• LogD (pH = 7.4): -0.73031664
• Log P: 1.2226486
• Molar Refractivity: 50.1838 cm^3
• Polarizability: 18.714586 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%