methyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 258760
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: c1(c(nc(s1)SC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1N)SC
• InChI: InChI=1S/C6H8N2O2S2/c1-10-5(9)3-4(7)8-6(11-2)12-3/h7H2,1-2H3
• InChIKey: GVNAJKLESILZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• Synonyms: methyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate; 4-AMINO-2-METHYLTHIO-THIAZOLE-5-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 60093-05-2
• MDL Number: MFCD00799293
• PubChem SID: 164314670
• PubChem CID: 609212

CALCULATED PROPERTIES

• Acid pKa: 16.24666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.495953
• LogD (pH = 7.4): 2.4959538
• Log P: 2.4959538
• Molar Refractivity: 50.3219 cm^3
• Polarizability: 18.709227 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%; 98%