2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 265919
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(sc(nc1C)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)C(C)(C)C
• InChI: InChI=1S/C9H13NO2S/c1-5-6(7(11)12)13-8(10-5)9(2,3)4/h1-4H3,(H,11,12)
• InChIKey: YHLQWXNPKLIQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-tert-Butyl-4-methylthiazole-5-carboxylic acid; 2-叔丁基-4-甲基噻唑-5-甲酸

Database IDs

• MDL Number: MFCD11207787
• PubChem SID: 164321829
• PubChem CID: 19885502

CALCULATED PROPERTIES

• Acid pKa: 3.102211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08898593
• LogD (pH = 7.4): -0.9879292
• Log P: 2.4760323
• Molar Refractivity: 51.0413 cm^3
• Polarizability: 19.556425 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157°C; 156 - 158°C
• Hydrophobicity(logP): 2.656

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%