ethyl 2-(5-aminopyridin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 298730
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: Nc1ccc(nc1)c1sc(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cn1)N
• InChI: InChI=1S/C12H13N3O2S/c1-3-17-12(16)10-7(2)15-11(18-10)9-5-4-8(13)6-14-9/h4-6H,3,13H2,1-2H3
• InChIKey: YZWKTOPVBKJGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-aminopyridin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(5-aminopyridin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-(5-Amino-2-pyridyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(5-amino-2-pyridyl)-4-methylthiazole-5-carboxylate; 2-(5-氨基-2-吡啶基)-4-甲基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD20265278
• PubChem SID: 180684261
• PubChem CID: 73995833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6201509
• LogD (pH = 7.4): 1.6201552
• Log P: 1.6201553
• Molar Refractivity: 79.689 cm^3
• Polarizability: 26.70402 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%