sodium 2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate

• ChemBase ID: 244288
• Molecular Formular: C5H6NNaO2S
• Molecular Mass: 167.16141
• Monoisotopic Mass: 167.00169372
• SMILES: N1=C(SCC1C(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)C1CSC(=N1)C.[Na+]
• InChI: InChI=1S/C5H7NO2S.Na/c1-3-6-4(2-9-3)5(7)8;/h4H,2H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: KDIYEJLRFZLXKU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium 2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate
• Synonyms: sodium 2-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD03093520
• PubChem SID: 164300198
• PubChem CID: 23710676

CALCULATED PROPERTIES

• Acid pKa: 3.7037969
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6305283
• LogD (pH = 7.4): -3.134829
• Log P: 0.17224465
• Molar Refractivity: 45.5635 cm^3
• Polarizability: 13.491228 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.626

Product Information

• Purity: 95%