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

• ChemBase ID: 53821
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: Cl.c1(C)c(sc(n1)N)C(=O)OCC
• Canonical SMILES: Cc1nc(sc1C(=O)OCC)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-3-11-6(10)5-4(2)9-7(8)12-5;/h3H2,1-2H3,(H2,8,9);1H
• InChIKey: DCTXAUJLGMDHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53266-92-5
• MDL Number: MFCD00829075
• PubChem SID: 162058584
• PubChem CID: 2775303

CALCULATED PROPERTIES

• Acid pKa: 15.295504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1108207
• LogD (pH = 7.4): 1.1114491
• Log P: 1.1114571
• Molar Refractivity: 46.5896 cm^3
• Polarizability: 17.383913 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215°C

Safety Information

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

Product Information

• Purity: 90%; 95+%