2-{[({[(tert-butoxy)carbonyl]amino}oxy)carbonyl]oxy}-2-methylpropane

• ChemBase ID: 149074
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)ONC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)
• InChIKey: AGOSGCWATIJZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[({[(tert-butoxy)carbonyl]amino}oxy)carbonyl]oxy}-2-methylpropane
• IUPAC Traditional name: 2-[({[(tert-butoxycarbonyl)amino]oxy}carbonyl)oxy]-2-methylpropane
• Synonyms: tert-Butyl (tert-butoxycarbonyl)oxycarbamate; N,O-Di-Boc-hydroxylamine; N,O-Bis(tert-butoxycarbonyl)hydroxylamine; tert-Butyl N-(tert-butoxycarbonyloxy)carbamate; N,O-双(叔丁氧基羰基)羟胺; 叔丁基 N-(叔丁氧羰基氧)氨基甲酸酯; N,O-二叔丁氧羰基-羟胺

Database IDs

• CAS Number: 85006-25-3
• EC Number: 285-055-0
• MDL Number: MFCD00034797
• Beilstein Number: 1794022
• PubChem SID: 24852246; 162243242; 24865823
• PubChem CID: 2728863

CALCULATED PROPERTIES

• Acid pKa: 6.097235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.370388
• LogD (pH = 7.4): 1.6492382
• Log P: 2.4559245
• Molar Refractivity: 56.2404 cm^3
• Polarizability: 22.62465 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C; 67-70 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%
• Grade: purum
• Linear Formula: (CH3)3COCONHOCOOC(CH3)3

DETAILS

Sigma Aldrich - 412791

Packaging
1, 5 g in glass bottle