sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 266168
• Molecular Formular: C9H12NNaO2S
• Molecular Mass: 221.25185
• Monoisotopic Mass: 221.04864391
• SMILES: n1c(csc1CC(=O)[O-])C(C)(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1scc(n1)C(C)(C)C.[Na+]
• InChI: InChI=1S/C9H13NO2S.Na/c1-9(2,3)6-5-13-7(10-6)4-8(11)12;/h5H,4H2,1-3H3,(H,11,12);/q;+1/p-1
• InChIKey: FWEHHLQBWRQDDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
• Synonyms: sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD15209605
• PubChem SID: 164322078
• PubChem CID: 47002611

CALCULATED PROPERTIES

• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4137273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4481491
• LogD (pH = 7.4): -0.30782086
• Log P: 2.5782385
• Molar Refractivity: 61.1822 cm^3
• Polarizability: 19.521297 Å^3

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -2.256

Product Information

• Purity: 95%