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

• ChemBase ID: 804437
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: s1c(nc(c1)C(=O)OCC)CN
• Canonical SMILES: CCOC(=O)c1csc(n1)CN
• InChI: InChI=1S/C7H10N2O2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3,8H2,1H3
• InChIKey: QMHYMKXHCPPBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2-(AMINOMETHYL)-1,3-THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 91711-96-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.664352
• LogD (pH = 7.4): -0.025093907
• Log P: 0.37710872
• Molar Refractivity: 45.4687 cm^3
• Polarizability: 17.827631 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%