3-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 282744
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: c1(C(=O)N2C(C(=O)O)CSC2)c(=O)n(nc(c1C)C)C
• Canonical SMILES: OC(=O)C1CSCN1C(=O)c1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C12H15N3O4S/c1-6-7(2)13-14(3)10(16)9(6)11(17)15-5-20-4-8(15)12(18)19/h8H,4-5H2,1-3H3,(H,18,19)
• InChIKey: FVHAALDTGXCVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-[(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)carbonyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13555542
• PubChem SID: 180668275
• PubChem CID: 43172196

CALCULATED PROPERTIES

• Acid pKa: 3.6510642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3399687
• LogD (pH = 7.4): -3.8184154
• Log P: -0.49387756
• Molar Refractivity: 73.5118 cm^3
• Polarizability: 28.003225 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.302

Product Information

• Purity: 95%