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

• ChemBase ID: 265495
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(nc(sc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1scc(n1)C(=O)O)C
• InChI: InChI=1S/C8H11NO2S/c1-5(2)3-7-9-6(4-12-7)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: GELCNJDITWBJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180924
• PubChem SID: 164321405
• PubChem CID: 23588154

CALCULATED PROPERTIES

• Acid pKa: 3.1995516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06330886
• LogD (pH = 7.4): -1.2178423
• Log P: 2.2306602
• Molar Refractivity: 46.3678 cm^3
• Polarizability: 17.80701 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%