tert-butyl 2-amino-5-bromo-2,3-dihydro-1,3-thiazole-3-carboxylate

• ChemBase ID: 810676
• Molecular Formular: C8H13BrN2O2S
• Molecular Mass: 281.17002
• Monoisotopic Mass: 279.98811067
• SMILES: S1C(N(C=C1Br)C(=O)OC(C)(C)C)N
• Canonical SMILES: NC1SC(=CN1C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C8H13BrN2O2S/c1-8(2,3)13-7(12)11-4-5(9)14-6(11)10/h4,6H,10H2,1-3H3
• InChIKey: IYRVRJUHXNFWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-5-bromo-2,3-dihydro-1,3-thiazole-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate
• Synonyms: N-BOC-2-AMINO-5-BROMOTHIAZOLE

Database IDs

• CAS Number: 405939-39-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4074872
• LogD (pH = 7.4): 3.1779585
• Log P: 3.206087
• Molar Refractivity: 69.3926 cm^3
• Polarizability: 23.865452 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%