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

• ChemBase ID: 102345
• Molecular Formular: C16H14N2O6
• Molecular Mass: 330.29216
• Monoisotopic Mass: 330.08518618
• SMILES: [O-][N+](=O)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
• InChIKey: LHFNPUGRSYOPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-nitrophenyl 2-{[(benzyloxy)carbonyl]amino}acetate
• Synonyms: Z-glycine 4-nitrophenyl ester; Z-Gly-ONp; N-CBZ-GLYCINE-p-NITROPHENYL ESTER; N-苄氧羰基甘氨酸-4-硝基苯酯

Database IDs

• CAS Number: 1738-86-9
• EC Number: 217-097-2
• MDL Number: MFCD00024663
• Beilstein Number: 1916980
• PubChem SID: 162088760
• PubChem CID: 15616

CALCULATED PROPERTIES

• Acid pKa: 12.516209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.758972
• LogD (pH = 7.4): 2.758969
• Log P: 2.758972
• Molar Refractivity: 83.5548 cm^3
• Polarizability: 31.881397 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: MB9139000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51
• Safety Statements: 53-36/37-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H334-H400
• GHS Precautionary statements: P261-P273-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C16H14N2O6

DETAILS

MP Biomedicals - 05216385

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101250

Crystalline