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

• ChemBase ID: 32168
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(sc(nc1C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cccnc1
• InChI: InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)
• InChIKey: CJLQNROYBZEUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid 95%; 4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid; 2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid; 4-methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid; 4-甲基-2-(3-吡啶基)噻唑-5-羧酸; 2-(3-吡啶)-4-甲基噻唑-5-羧酸

Database IDs

• CAS Number: 39091-01-5
• MDL Number: MFCD00171753
• PubChem SID: 160995475; 24883429
• PubChem CID: 2763489

CALCULATED PROPERTIES

• Acid pKa: 2.9692135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8782372
• LogD (pH = 7.4): -2.0750895
• Log P: 0.28731808
• Molar Refractivity: 65.8429 cm^3
• Polarizability: 21.632566 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-248 °C (dec.)(lit.); 244-248(dec); 244-248(dec.)°C; 244-248°C; 250 - 255 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2S

DETAILS

Sigma Aldrich - 646040

Packaging
1, 5 g in glass bottle