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

• ChemBase ID: 259764
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S1(=O)(=O)N(c2cc(c(cc2)O)N)CCC1
• Canonical SMILES: Oc1ccc(cc1N)N1CCCS1(=O)=O
• InChI: InChI=1S/C9H12N2O3S/c10-8-6-7(2-3-9(8)12)11-4-1-5-15(11,13)14/h2-3,6,12H,1,4-5,10H2
• InChIKey: JXEBNTMYSUYJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197028
• PubChem SID: 164315674
• PubChem CID: 40176614

CALCULATED PROPERTIES

• Acid pKa: 10.296107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5440275
• LogD (pH = 7.4): -0.52268136
• Log P: -0.5218062
• Molar Refractivity: 57.3394 cm^3
• Polarizability: 22.23805 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.432

Product Information

• Purity: 95%