sodium 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 241461
• Molecular Formular: C9H12NNaO2S
• Molecular Mass: 221.25185
• Monoisotopic Mass: 221.04864391
• SMILES: n1c(sc(c1C(C)C)C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc(c(s1)C)C(C)C.[Na+]
• InChI: InChI=1S/C9H13NO2S.Na/c1-5(2)9-6(3)13-7(10-9)4-8(11)12;/h5H,4H2,1-3H3,(H,11,12);/q;+1/p-1
• InChIKey: VPOGMOMGXFJWGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: sodium 2-(4-isopropyl-5-methyl-1,3-thiazol-2-yl)acetate
• Synonyms: sodium 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD22565874
• PubChem SID: 164297371
• PubChem CID: 71756795

CALCULATED PROPERTIES

• Acid pKa: 4.585541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6674645
• LogD (pH = 7.4): -0.101593696
• Log P: 2.5178206
• Molar Refractivity: 61.7375 cm^3
• Polarizability: 19.445103 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -2.206

Product Information

• Purity: 95%