sodium 4-(propan-2-yl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 265224
• Molecular Formular: C7H8NNaO2S
• Molecular Mass: 193.19869
• Monoisotopic Mass: 193.01734378
• SMILES: n1c(scc1C(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: CC(c1csc(n1)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C7H9NO2S.Na/c1-4(2)5-3-11-6(8-5)7(9)10;/h3-4H,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: UKZMRAIJGFRCSW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(propan-2-yl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 4-isopropyl-1,3-thiazole-2-carboxylate
• Synonyms: sodium 4-(propan-2-yl)-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD14705708
• PubChem SID: 164321134
• PubChem CID: 47002354

CALCULATED PROPERTIES

• Acid pKa: 2.9589288
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45916602
• LogD (pH = 7.4): -1.4373741
• Log P: 2.0420587
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 15.871709 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): -2.344

Product Information

• Purity: 95%