2-(2-aminoethyl)-1λ6,2-thiazolidine-1,1-dione hydrochloride

• ChemBase ID: 265896
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S1(=O)(=O)N(CCN)CCC1.Cl
• Canonical SMILES: NCCN1CCCS1(=O)=O.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c6-2-4-7-3-1-5-10(7,8)9;/h1-6H2;1H
• InChIKey: VIKRWNYREMYEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-1λ^6,2-thiazolidine-1,1-dione hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-1λ^6,2-thiazolidine-1,1-dione hydrochloride
• Synonyms: 2-(2-aminoethyl)-1$l^{6},2-thiazolidine-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD14705874
• PubChem SID: 164321806
• PubChem CID: 47002542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7790985
• LogD (pH = 7.4): -3.5592039
• Log P: -1.8442572
• Molar Refractivity: 38.8303 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.851

Product Information

• Purity: 95%