2-[3-(1-aminoethyl)phenyl]-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 261121
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S1(=O)(=O)N(c2cc(C(N)C)ccc2)CCC1
• Canonical SMILES: CC(c1cccc(c1)N1CCCS1(=O)=O)N
• InChI: InChI=1S/C11H16N2O2S/c1-9(12)10-4-2-5-11(8-10)13-6-3-7-16(13,14)15/h2,4-5,8-9H,3,6-7,12H2,1H3
• InChIKey: VOLCEGNUCYAADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-aminoethyl)phenyl]-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-[3-(1-aminoethyl)phenyl]-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-[3-(1-aminoethyl)phenyl]-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09806095
• PubChem SID: 164317031
• PubChem CID: 24688834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8261526
• LogD (pH = 7.4): -1.8230457
• Log P: 0.15302853
• Molar Refractivity: 63.5503 cm^3
• Polarizability: 25.635052 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%