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

• ChemBase ID: 273910
• Molecular Formular: C7H12Cl2N2O2S
• Molecular Mass: 259.15338
• Monoisotopic Mass: 257.99965399
• SMILES: c1(nc(sc1)CN)C(=O)OCC.Cl.Cl
• Canonical SMILES: CCOC(=O)c1csc(n1)CN.Cl.Cl
• InChI: InChI=1S/C7H10N2O2S.2ClH/c1-2-11-7(10)5-4-12-6(3-8)9-5;;/h4H,2-3,8H2,1H3;2*1H
• InChIKey: JCKGBHNJFBXEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838702
• PubChem SID: 164329820
• PubChem CID: 54592968

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

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%