methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate hydrochloride

• ChemBase ID: 29855
• Molecular Formular: C8H11ClN2O4S
• Molecular Mass: 266.70194
• Monoisotopic Mass: 266.01280552
• SMILES: Nc1sc(c(n1)CC(=O)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1nc(sc1C(=O)OC)N.Cl
• InChI: InChI=1S/C8H10N2O4S.ClH/c1-13-5(11)3-4-6(7(12)14-2)15-8(9)10-4;/h3H2,1-2H3,(H2,9,10);1H
• InChIKey: ZONFFTSIUQUDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-amino-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate hydrochloride
• Synonyms: Methyl 2-amino-4-(2-methoxy-2-oxoethyl)thiazole-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11052312
• PubChem SID: 160993162
• PubChem CID: 43819153

CALCULATED PROPERTIES

• Acid pKa: 15.129973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79252535
• LogD (pH = 7.4): 0.7927686
• Log P: 0.7927717
• Molar Refractivity: 52.9542 cm^3
• Polarizability: 20.199903 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%