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

• ChemBase ID: 122297
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(sc1C)N)C(=O)OCC
• Canonical SMILES: Cc1sc(nc1C(=O)OCC)N
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4(2)12-7(8)9-5/h3H2,1-2H3,(H2,8,9)
• InChIKey: KTGUPAFUVGHOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-amino-5-methylthiazole-4-carboxylate

Database IDs

• CAS Number: 72054-60-5
• MDL Number: MFCD00662517
• PubChem SID: 162216650
• PubChem CID: 766578

CALCULATED PROPERTIES

• Acid pKa: 17.111517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6781229
• LogD (pH = 7.4): 1.6793431
• Log P: 1.6793587
• Molar Refractivity: 46.8983 cm^3
• Polarizability: 17.38428 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%