3-(2-aminoethyl)-1,3-thiazolidine-2,4-dione hydrochloride

• ChemBase ID: 13930
• Molecular Formular: C5H9ClN2O2S
• Molecular Mass: 196.65516
• Monoisotopic Mass: 196.00732622
• SMILES: C1(=O)N(C(=O)SC1)CCN.Cl
• Canonical SMILES: NCCN1C(=O)CSC1=O.Cl
• InChI: InChI=1S/C5H8N2O2S.ClH/c6-1-2-7-4(8)3-10-5(7)9;/h1-3,6H2;1H
• InChIKey: XXSVYLLONFKJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: 3-(2-Aminoethyl)-2,4-thiazolinedione hydrochloride; 3-(2-aminoethyl)-1,3-thiazolidine-2,4-dione hydrochloride; 3-(2-Amino-ethyl)-thiazolidine-2,4-dione hydrochloride

Database IDs

• CAS Number: 19382-49-1
• MDL Number: MFCD00801011
• PubChem SID: 160977237
• PubChem CID: 209166

CALCULATED PROPERTIES

• Acid pKa: 18.078602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7881374
• LogD (pH = 7.4): -2.5763855
• Log P: -0.851072
• Molar Refractivity: 38.3861 cm^3
• Polarizability: 15.198555 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -1.391

Safety Information

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

Product Information

• Purity: 95%
• Salt Data: HCl