2-[2-(methylamino)ethyl]-1λ6,2-thiazolidine-1,1-dione hydrochloride

• ChemBase ID: 285367
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: S1(=O)(=O)N(CCNC)CCC1.Cl
• Canonical SMILES: CNCCN1CCCS1(=O)=O.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c1-7-3-5-8-4-2-6-11(8,9)10;/h7H,2-6H2,1H3;1H
• InChIKey: UHZMMTUDQPUGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731247
• PubChem SID: 180670898
• PubChem CID: 56828149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4628205
• LogD (pH = 7.4): -3.012407
• Log P: -1.4116768
• Molar Refractivity: 43.6049 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.564

Product Information

• Purity: 95%