methyl 2-(ethylamino)-1,3-thiazole-5-carboxylate

• ChemBase ID: 284234
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(sc(nc1)NCC)C(=O)OC
• Canonical SMILES: CCNc1ncc(s1)C(=O)OC
• InChI: InChI=1S/C7H10N2O2S/c1-3-8-7-9-4-5(12-7)6(10)11-2/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: DRXDLAQPPGZDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(ethylamino)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(ethylamino)-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-(ethylamino)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD20502104
• PubChem SID: 180669765
• PubChem CID: 54595912

CALCULATED PROPERTIES

• Acid pKa: 14.784129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2817261
• LogD (pH = 7.4): 1.2817903
• Log P: 1.2817911
• Molar Refractivity: 47.4915 cm^3
• Polarizability: 17.462488 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%