methyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate

• ChemBase ID: 66503
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: s1c(nc(c1)C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(14)12-8-11-6(5-17-8)7(13)15-4/h5H,1-4H3,(H,11,12,14)
• InChIKey: VLJAUDDGOCGHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-Boc-aminothiazole-4-carboxylate; 2-[(tert-Butoxycarbonyl)amino]-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylate; Methyl 2-amino-1,3-thiazole-4-carboxylate, 2-BOC protected 98%; 2-TERT-BUTOXYCARBONYLAMINOTHIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 850429-62-8
• MDL Number: MFCD06659910
• PubChem SID: 162032241
• PubChem CID: 7213137

CALCULATED PROPERTIES

• Acid pKa: 12.082723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4165769
• LogD (pH = 7.4): 2.4165685
• Log P: 2.416577
• Molar Refractivity: 62.6852 cm^3
• Polarizability: 23.826212 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%