2-(3-amino-4-chlorophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 269483
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: S1(=O)(=O)N(c2cc(c(cc2)Cl)N)CCC1
• Canonical SMILES: Clc1ccc(cc1N)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H11ClN2O2S/c10-8-3-2-7(6-9(8)11)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
• InChIKey: OTNHGXJKIQCVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-chlorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(3-amino-4-chlorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(3-amino-4-chlorophenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09261792
• PubChem SID: 164325393
• PubChem CID: 16642518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3851896
• LogD (pH = 7.4): 0.38579607
• Log P: 0.3858038
• Molar Refractivity: 60.1633 cm^3
• Polarizability: 23.508282 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%