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

• ChemBase ID: 264767
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(nc(sc1)CCN)C(=O)OCC
• Canonical SMILES: NCCc1scc(n1)C(=O)OCC
• InChI: InChI=1S/C8H12N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-4,9H2,1H3
• InChIKey: HGPIXDICNGNWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00619070
• PubChem SID: 164320677
• PubChem CID: 15620640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3597407
• LogD (pH = 7.4): -1.3224304
• Log P: 0.61412144
• Molar Refractivity: 50.1681 cm^3
• Polarizability: 19.575718 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0030

Product Information

• Purity: 95%