4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 269460
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(nc(s1)CC(C)C)C)C(=O)O
• Canonical SMILES: CC(Cc1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C9H13NO2S/c1-5(2)4-7-10-6(3)8(13-7)9(11)12/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: DTCTYXWBPYEBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11207789
• PubChem SID: 164325370
• PubChem CID: 43155300

CALCULATED PROPERTIES

• Acid pKa: 3.1146362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27531862
• LogD (pH = 7.4): -1.3548647
• Log P: 1.9997492
• Molar Refractivity: 51.1154 cm^3
• Polarizability: 19.556257 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%