ethyl 2-(ethylamino)-1,3-thiazole-4-carboxylate

• ChemBase ID: 283407
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(nc(sc1)NCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NCC
• InChI: InChI=1S/C8H12N2O2S/c1-3-9-8-10-6(5-13-8)7(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: LBGHMAYKYDOTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(ethylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(ethylamino)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(ethylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD20502001
• PubChem SID: 180668938
• PubChem CID: 15053541

CALCULATED PROPERTIES

• Acid pKa: 15.5443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6919903
• LogD (pH = 7.4): 1.6920097
• Log P: 1.6920099
• Molar Refractivity: 52.084 cm^3
• Polarizability: 19.280392 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%