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

• ChemBase ID: 237087
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(sc(nc1C)C(N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)C(N)C
• InChI: InChI=1S/C9H14N2O2S/c1-4-13-9(12)7-6(3)11-8(14-7)5(2)10/h5H,4,10H2,1-3H3
• InChIKey: XWWBIXQHBFLETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09904790
• PubChem SID: 164292997
• PubChem CID: 24274662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2415212
• LogD (pH = 7.4): 0.44728634
• Log P: 1.0238322
• Molar Refractivity: 54.7102 cm^3
• Polarizability: 21.404945 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%