ethyl 5-amino-2-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 64744
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: s1c(c(nc1C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1nc(sc1N)C
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3,8H2,1-2H3
• InChIKey: HNDBOQZBZYRXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-AMINO-2-METHYLTHIAZOLE-4-CARBOXYLATE; 5-Amino-2-methylthiazole-4-carboxylic acid ethyl ester; 5-Amino-4-(ethoxycarbonyl)-2-methyl-1,3-thiazole; Ethyl 5-amino-2-methyl-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 31785-05-4
• MDL Number: MFCD07357418
• PubChem SID: 162030483
• PubChem CID: 13329095

CALCULATED PROPERTIES

• Acid pKa: 16.47223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2881962
• LogD (pH = 7.4): 1.2883072
• Log P: 1.2883086
• Molar Refractivity: 45.9693 cm^3
• Polarizability: 17.385494 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%