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

• ChemBase ID: 64785
• Molecular Formular: C13H12ClN3O2S
• Molecular Mass: 309.77128
• Monoisotopic Mass: 309.03387532
• SMILES: c1(nc(sc1)N)CCN1C(=O)c2c(C1=O)cccc2.Cl
• Canonical SMILES: O=C1N(CCc2csc(n2)N)C(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C13H11N3O2S.ClH/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);1H
• InChIKey: NKKRVCKYGBAIPT-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 hydrochloride
• IUPAC Traditional name: 2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]isoindole-1,3-dione hydrochloride
• Synonyms: 2-Amino-4-[(2-N-phthalimido)ethyl]thiazole hydrochloride; 2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione hydrochloride; 2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]isoindolin-1,3-dione hydrochloride; N-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]phthalimide hydrochloride

Database IDs

• CAS Number: 137118-00-4
• MDL Number: MFCD11706994
• PubChem SID: 162030524
• PubChem CID: 44118301

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

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%