5-amino-6-bromo-2,3-dihydro-1H-isoindole-2-carbaldehyde

• ChemBase ID: 274665
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: N1(Cc2c(cc(c(c2)Br)N)C1)C=O
• Canonical SMILES: O=CN1Cc2c(C1)cc(c(c2)Br)N
• InChI: InChI=1S/C9H9BrN2O/c10-8-1-6-3-12(5-13)4-7(6)2-9(8)11/h1-2,5H,3-4,11H2
• InChIKey: WTQZAXFFWGTIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-bromo-2,3-dihydro-1H-isoindole-2-carbaldehyde
• IUPAC Traditional name: 5-amino-6-bromo-1,3-dihydroisoindole-2-carbaldehyde
• Synonyms: 5-amino-6-bromo-2,3-dihydro-1H-isoindole-2-carbaldehyde

Database IDs

• MDL Number: MFCD18838937
• PubChem SID: 164330575
• PubChem CID: 54593312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.782771
• LogD (pH = 7.4): 0.783878
• Log P: 0.7838922
• Molar Refractivity: 55.2592 cm^3
• Polarizability: 20.333904 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%