tert-butyl 2-amino-4-(hydroxymethyl)-2,3-dihydro-1,3-thiazole-3-carboxylate

• ChemBase ID: 797434
• Molecular Formular: C9H16N2O3S
• Molecular Mass: 232.29994
• Monoisotopic Mass: 232.08816338
• SMILES: S1C(N(C(=C1)CO)C(=O)OC(C)(C)C)N
• Canonical SMILES: OCC1=CSC(N1C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C9H16N2O3S/c1-9(2,3)14-8(13)11-6(4-12)5-15-7(11)10/h5,7,12H,4,10H2,1-3H3
• InChIKey: AJKOAYCJRRXZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-4-(hydroxymethyl)-2,3-dihydro-1,3-thiazole-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-4-(hydroxymethyl)-2H-1,3-thiazole-3-carboxylate
• Synonyms: N-Boc-2-AMino-(4-hydroxyMethyl)thiazole

Database IDs

• CAS Number: 494769-44-7

CALCULATED PROPERTIES

• Acid pKa: 14.792388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19042395
• LogD (pH = 7.4): 0.7876786
• Log P: 0.804412
• Molar Refractivity: 59.9284 cm^3
• Polarizability: 23.50905 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%