methyl 2-amino-1,3-thiazole-5-carboxylate

• ChemBase ID: 64124
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(sc(nc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)N
• InChI: InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
• InChIKey: UJNNCGWBDJHCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-1,3-thiazole-5-carboxylate
• Synonyms: 2-Amino-5-(methoxycarbonyl)-1,3-thiazole; Methyl 2-amino-1,3-thiazole-5-carboxylate; 2-Amino-5-(methoxycarbonyl)thiazole; 2-Aminothiazole-5-carboxylic Acid Methyl Ester; Methyl 2-Amino-5-thiazolecarboxylate; NSC 42123; Methyl 2-aminothiazole-5-carboxylate

Database IDs

• CAS Number: 6633-61-0
• MDL Number: MFCD03788562
• PubChem SID: 162029863
• PubChem CID: 238005

CALCULATED PROPERTIES

• Acid pKa: 15.221615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6224441
• LogD (pH = 7.4): 0.6232685
• Log P: 0.62327904
• Molar Refractivity: 37.2495 cm^3
• Polarizability: 13.8334255 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186°C
• Hydrophobicity(logP): 0.745

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%