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

• ChemBase ID: 26789
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(snc1C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)snc1C
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3
• InChIKey: ZDGBWOZFPKNORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
• Synonyms: Ethyl 5-amino-3-methylisothiazole-4-carboxylate 97%; Ethyl 5-amino-3-methylisothiazole-4-carboxylate

Database IDs

• CAS Number: 34859-65-9
• MDL Number: MFCD00097916
• PubChem SID: 160990096
• PubChem CID: 2820511

CALCULATED PROPERTIES

• Acid pKa: 15.268863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4140415
• LogD (pH = 7.4): 1.4214886
• Log P: 1.4215844
• Molar Refractivity: 47.2247 cm^3
• Polarizability: 17.385765 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114.5°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%