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

• ChemBase ID: 260086
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(sc(nc1C)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ncccn1
• InChI: InChI=1S/C9H7N3O2S/c1-5-6(9(13)14)15-8(12-5)7-10-3-2-4-11-7/h2-4H,1H3,(H,13,14)
• InChIKey: LSOLFLCPKUKMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(2-pyrimidyl)thiazole-5-carboxylic acid; 4-甲基-2-(2-嘧啶基)噻唑-5-羧酸

Database IDs

• MDL Number: MFCD12093746
• PubChem SID: 164315996
• PubChem CID: 43622194

CALCULATED PROPERTIES

• Acid pKa: 3.0259166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1205105
• LogD (pH = 7.4): -2.2016826
• Log P: 1.3230537
• Molar Refractivity: 74.939 cm^3
• Polarizability: 20.180866 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.746

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: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%