4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 24755
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(c(ncs1)C)C(=O)O
• Canonical SMILES: Cc1ncsc1C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
• InChIKey: ZGWGSEUMABQEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 5-Carboxy-4-methyl-1,3-thiazole; 4-Methyl-1,3-thiazole-5-carboxylic acid 97%; 4-Methyl-thiazole-5-carboxylic acid; 4-Methylthiazole-5-carboxylic acid; 4-Methyl-1,3-thiazole-5-carboxylic acid; 4-Methyl-1,3-thiazole-5-carboxylic acid; 4-Methylthiazole-5-carboxylic acid; 4-甲基-1,3-噻唑-5-羧酸; 4-甲基噻唑-5-甲酸; 4-甲基-1H-噻唑-5-羧酸

Database IDs

• CAS Number: 20485-41-0
• MDL Number: MFCD00626872
• PubChem SID: 24882570; 160988062
• PubChem CID: 209805

CALCULATED PROPERTIES

• Acid pKa: 3.0542607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8667232
• LogD (pH = 7.4): -2.9153903
• Log P: 0.5534311
• Molar Refractivity: 32.8982 cm^3
• Polarizability: 12.360505 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 °C (dec.)(lit.); 287(dec.)°C; 287°C
• Hydrophobicity(logP): 0.83

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• RTECS: XJ3680000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO2S

DETAILS

Sigma Aldrich - 633666

Packaging
1, 10 g in glass bottle