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

• ChemBase ID: 804032
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cn1)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ncc(s1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C8H11N3O4S/c1-8(2,3)15-7(12)10-6-9-4-5(16-6)11(13)14/h4H,1-3H3,(H,9,10,12)
• InChIKey: RXMLVEWFOGGQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-47-5

CALCULATED PROPERTIES

• Acid pKa: 11.903446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3332298
• LogD (pH = 7.4): 2.333217
• Log P: 2.33323
• Molar Refractivity: 56.5123 cm^3
• Polarizability: 21.375597 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%