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

• ChemBase ID: 32167
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: s1c(nc(c1C(=O)O)C)c1ccccn1
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccccn1
• InChI: InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-4-2-3-5-11-7/h2-5H,1H3,(H,13,14)
• InChIKey: QFDHWPOPCNNAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34418-48-9
• MDL Number: MFCD01316364
• PubChem SID: 160995474
• PubChem CID: 214841

CALCULATED PROPERTIES

• Acid pKa: 3.0504622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67060876
• LogD (pH = 7.4): -1.7219949
• Log P: 1.7463793
• Molar Refractivity: 65.4709 cm^3
• Polarizability: 21.641775 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-226 °C (D); 224-228°C; 235 - 237°C; 253 - 255 °C
• Hydrophobicity(logP): 1.714

Safety Information

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

Product Information

• Purity: >95%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2S

DETAILS

Sigma Aldrich - 702528

Packaging
1 g in glass bottle