2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 118722
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1nc(sc1)N
• Canonical SMILES: O=C1N(CCc2csc(n2)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H11N3O2S/c14-13-15-8(7-19-13)5-6-16-11(17)9-3-1-2-4-10(9)12(16)18/h1-4,7H,5-6H2,(H2,14,15)
• InChIKey: RFJHMCHPQLPJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 91902-14-6
• MDL Number: MFCD03617014
• PubChem SID: 162098678
• PubChem CID: 1531268

CALCULATED PROPERTIES

• Acid pKa: 16.731462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4151902
• LogD (pH = 7.4): 1.4733757
• Log P: 1.4741737
• Molar Refractivity: 72.3834 cm^3
• Polarizability: 26.383234 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.169

Product Information

• Purity: 95+%