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

• ChemBase ID: 31831
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-2-4-11-5-3-7/h2-5H,1H3,(H,13,14)
• InChIKey: WAIPVXWDQQHMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144060-98-0
• MDL Number: MFCD00171757
• PubChem SID: 160995138
• PubChem CID: 1483713

CALCULATED PROPERTIES

• Acid pKa: 2.8356214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0055326
• LogD (pH = 7.4): -2.099914
• Log P: 0.7656193
• Molar Refractivity: 65.8429 cm^3
• Polarizability: 21.630302 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254.5-258°C; 290-313 °C; 302-307°C

Safety Information

• Storage Warning: Harmful; 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%; 97%; 97+%
• Empirical Formula (Hill Notation): C10H8N2O2S

DETAILS

Sigma Aldrich - 702536

Packaging
1 g in glass bottle