2-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrobromide

• ChemBase ID: 80231
• Molecular Formular: C13H12BrN3O2S
• Molecular Mass: 354.22228
• Monoisotopic Mass: 352.98335964
• SMILES: N1(C(=O)c2ccccc2C1=O)CCc1cnc(s1)N.Br
• Canonical SMILES: O=C1N(CCc2cnc(s2)N)C(=O)c2c1cccc2.Br
• InChI: InChI=1S/C13H11N3O2S.BrH/c14-13-15-7-8(19-13)5-6-16-11(17)9-3-1-2-4-10(9)12(16)18;/h1-4,7H,5-6H2,(H2,14,15);1H
• InChIKey: AGYYWZRKIJDSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrobromide
• IUPAC Traditional name: 2-[2-(2-amino-1,3-thiazol-5-yl)ethyl]isoindole-1,3-dione hydrobromide
• Synonyms: 2-[2-(2-Amino-1,3-thiazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione hydrobromide; N-[2-(2-Amino-1,3-thiazol-5-yl)ethyl]phthalimide hydrobromide

Database IDs

• MDL Number: MFCD09836180
• PubChem SID: 162067351
• PubChem CID: 21928192

CALCULATED PROPERTIES

• Acid pKa: 16.722288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4957712
• LogD (pH = 7.4): 1.5756485
• Log P: 1.5767897
• Molar Refractivity: 72.8557 cm^3
• Polarizability: 26.3842 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold