4-nitrophenyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 131929
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: CC(C)(C)OC(=O)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-8-11(16)20-10-6-4-9(5-7-10)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
• InChIKey: YQLQFFHXBLDWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-nitrophenyl 2-[(tert-butoxycarbonyl)amino]acetate
• Synonyms: Boc-glycine 4-nitrophenyl ester; Boc-Gly-ONp; Boc-Gly-ONp; Boc-甘氨酸-4-硝基苯酯

Database IDs

• CAS Number: 3655-05-8
• EC Number: 222-900-4
• MDL Number: MFCD00038125
• Beilstein Number: 1891244
• PubChem SID: 162226206; 24849097
• PubChem CID: 77217

CALCULATED PROPERTIES

• Acid pKa: 12.600485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0884585
• LogD (pH = 7.4): 2.0884562
• Log P: 2.0884585
• Molar Refractivity: 71.7436 cm^3
• Polarizability: 27.874706 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C13H16N2O6

DETAILS

Sigma Aldrich - 15117

Packaging
5 g in poly bottle