1-(5-amino-6-bromo-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one

• ChemBase ID: 274666
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: N1(C(=O)C)Cc2c(C1)cc(c(c2)N)Br
• Canonical SMILES: CC(=O)N1Cc2c(C1)cc(c(c2)Br)N
• InChI: InChI=1S/C10H11BrN2O/c1-6(14)13-4-7-2-9(11)10(12)3-8(7)5-13/h2-3H,4-5,12H2,1H3
• InChIKey: NHVHJCBBEHYUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-6-bromo-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-6-bromo-1,3-dihydroisoindol-2-yl)ethanone
• Synonyms: 1-(5-amino-6-bromo-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18838938
• PubChem SID: 164330576
• PubChem CID: 54593313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8313676
• LogD (pH = 7.4): 0.8325755
• Log P: 0.8325909
• Molar Refractivity: 59.7497 cm^3
• Polarizability: 22.145382 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%