tert-butyl N-(5-amino-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 804984
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cn1)N
• Canonical SMILES: O=C(Nc1ncc(s1)N)OC(C)(C)C
• InChI: InChI=1S/C8H13N3O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,9H2,1-3H3,(H,10,11,12)
• InChIKey: RHEJTRYBRWWDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-1,3-thiazol-2-yl)carbamate
• Synonyms: TERT-BUTYL 5-AMINOTHIAZOL-2-YLCARBAMATE

Database IDs

• CAS Number: 1196155-57-3

CALCULATED PROPERTIES

• Acid pKa: 12.285921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5636854
• LogD (pH = 7.4): 1.5643064
• Log P: 1.5643197
• Molar Refractivity: 54.8922 cm^3
• Polarizability: 20.450766 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%