4-amino-1,2,3,4-tetrahydroisoquinolin-3-one dihydrobromide

• ChemBase ID: 294676
• Molecular Formular: C9H12Br2N2O
• Molecular Mass: 324.01238
• Monoisotopic Mass: 321.93163701
• SMILES: O=C1NCc2c(cccc2)C1N.Br.Br
• Canonical SMILES: O=C1NCc2c(C1N)cccc2.Br.Br
• InChI: InChI=1S/C9H10N2O.2BrH/c10-8-7-4-2-1-3-6(7)5-11-9(8)12;;/h1-4,8H,5,10H2,(H,11,12);2*1H
• InChIKey: QJHJGMQVUPWVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2,3,4-tetrahydroisoquinolin-3-one dihydrobromide
• IUPAC Traditional name: 4-amino-2,4-dihydro-1H-isoquinolin-3-one dihydrobromide
• Synonyms: 4-Amino-1,2-dihydroisoquinolin-3(4H)-one dihydrobromide

Database IDs

• PubChem SID: 180680207
• PubChem CID: 72183436

CALCULATED PROPERTIES

• Acid pKa: 13.974332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1598
• LogD (pH = 7.4): -0.49873313
• Log P: -0.0430854
• Molar Refractivity: 45.6348 cm^3
• Polarizability: 17.847166 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%