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

• ChemBase ID: 64893
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: s1cc(nc1CNC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4S/c1-5-17-10(15)8-7-19-9(14-8)6-13-11(16)18-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)
• InChIKey: IIBLNWWFRAOZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-((tert-butoxycarbonyl)-methyl)thiazole-4-carboxylate; Ethyl 2-(Boc-aminomethyl)thiazole-4-carboxylate; ETHYL 2-((TERT-BUTOXYCARBONYLAMINO)METHYL)THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 96929-05-4
• MDL Number: MFCD09878704
• PubChem SID: 162030632
• PubChem CID: 9925901

CALCULATED PROPERTIES

• Acid pKa: 12.986299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8692058
• LogD (pH = 7.4): 1.8692051
• Log P: 1.8692061
• Molar Refractivity: 70.3417 cm^3
• Polarizability: 27.465567 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%