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

• ChemBase ID: 255770
• Molecular Formular: C7H13ClN2O2S
• Molecular Mass: 224.70832
• Monoisotopic Mass: 224.03862635
• SMILES: N1(C(=O)SCC1=O)CCCCN.Cl
• Canonical SMILES: NCCCCN1C(=O)CSC1=O.Cl
• InChI: InChI=1S/C7H12N2O2S.ClH/c8-3-1-2-4-9-6(10)5-12-7(9)11;/h1-5,8H2;1H
• InChIKey: WFZSXPQAZGJHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminobutyl)-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 3-(4-aminobutyl)-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: 3-(4-aminobutyl)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD03037692
• PubChem SID: 164311680
• PubChem CID: 42956117

CALCULATED PROPERTIES

• Acid pKa: 18.080679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2887807
• LogD (pH = 7.4): -2.6666448
• Log P: -0.2737496
• Molar Refractivity: 47.8961 cm^3
• Polarizability: 18.85176 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.205

Product Information

• Purity: 95%