ethyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 235311
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(nc(s1)CN)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)CN
• InChI: InChI=1S/C8H12N2O2S/c1-3-12-8(11)7-5(2)10-6(4-9)13-7/h3-4,9H2,1-2H3
• InChIKey: AQVCYUVTTLBJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09904789
• PubChem SID: 164291221
• PubChem CID: 24274661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6327645
• LogD (pH = 7.4): 0.0205426
• Log P: 0.455068
• Molar Refractivity: 50.2163 cm^3
• Polarizability: 19.577023 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%