2-(5-amino-2-methylphenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 278374
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S1(=O)(=O)N(c2cc(N)ccc2C)CCC1
• Canonical SMILES: Nc1ccc(c(c1)N1CCCS1(=O)=O)C
• InChI: InChI=1S/C10H14N2O2S/c1-8-3-4-9(11)7-10(8)12-5-2-6-15(12,13)14/h3-4,7H,2,5-6,11H2,1H3
• InChIKey: CTOAWOGRUCCIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(5-amino-2-methylphenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(5-amino-2-methylphenyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09261791
• PubChem SID: 164334284
• PubChem CID: 16642517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24300864
• LogD (pH = 7.4): 0.29448268
• Log P: 0.2951805
• Molar Refractivity: 60.3997 cm^3
• Polarizability: 23.349905 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%