2-(3-aminopropyl)-1λ6,2-thiazolidine-1,1-dione hydrochloride

• ChemBase ID: 266712
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: S1(=O)(=O)N(CCC1)CCCN.Cl
• Canonical SMILES: NCCCN1CCCS1(=O)=O.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c7-3-1-4-8-5-2-6-11(8,9)10;/h1-7H2;1H
• InChIKey: KOXVKXCZALXYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-1λ^6,2-thiazolidine-1,1-dione hydrochloride
• IUPAC Traditional name: 2-(3-aminopropyl)-1λ^6,2-thiazolidine-1,1-dione hydrochloride
• Synonyms: 2-(3-aminopropyl)-1$l^{6},2-thiazolidine-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD16547526
• PubChem SID: 164322622
• PubChem CID: 47002804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7927628
• LogD (pH = 7.4): -4.0677032
• Log P: -1.7842975
• Molar Refractivity: 43.6957 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.685

Product Information

• Purity: 95%