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

• ChemBase ID: 242012
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(nc(s1)N)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11-2)12-7(8)9-4/h3H2,1-2H3,(H2,8,9)
• InChIKey: WCXOJOUWPHIVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04064731
• PubChem SID: 164297922
• PubChem CID: 735005

CALCULATED PROPERTIES

• Acid pKa: 15.284783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4546348
• LogD (pH = 7.4): 1.4551781
• Log P: 1.455185
• Molar Refractivity: 46.4679 cm^3
• Polarizability: 17.38388 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%