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| CAS No.: | 17547-09-0 |
|---|---|
| Name: | BOC-BETA-ALA-ONP |
| Molecular Structure: | |
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| Formula: | C14H18N2O6 |
| Molecular Weight: | 310.3 |
| Synonyms: | β-Alanine, N-carboxy-,N-tert-butyl p-nitrophenyl ester (8CI);N-t-Butoxycarbonyl-b-alanine p-nitrophenyl ester; |
| Density: | 1.239 g/cm3 |
| Boiling Point: | 473 °C at 760 mmHg |
| Flash Point: | 239.9 °C |
| PSA: | 110.45000 |
| LogP: | 3.32910 |
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Specification
The β-Alanine, N-[(1, 1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester, with the CAS registry number 17547-09-0, is also known as Boc-β-Ala-Onp. This chemical's molecular formula is C14H18N2O6 and molecular weight is 310.3. What's more, its systematic name is 4-Nitrophenyl N-(tert-butoxycarbonyl)-β-alaninate. In addition, it must be stored at 2-8°C.
Physical properties about β-Alanine, N-[(1, 1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.04; (6)ACD/BCF (pH 7.4): 66.03; (7)ACD/KOC (pH 5.5): 698.57; (8)ACD/KOC (pH 7.4): 698.55; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 101.66 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 77.27 cm3; (15)Molar Volume: 250.2 cm3; (16)Polarizability: 30.63 ×10-24 cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 239.9 °C; (20)Enthalpy of Vaporization: 73.61 kJ/mol; (21)Boiling Point: 473 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-09 mmHg at 25 °C.
Uses of β-Alanine, N-[(1, 1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester: it is used to produce other chemicals. For example, it is used to produce β-Alanine 4-nitrophenyl ester perchlorate. The reaction needs reagent HClO4 and solvent Ethanol. The reaction time is 1 hours. The yield is about 64 %.
![β-Alanine, N-[(1, 1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester can be used to produce β-Alanine 4-nitrophenyl ester perchlorate.](/UserFilesUpload/Uses of β-Alanine, N-[(1, 1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester.png)
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(cc1)[N+]([O-])=O)CCNC(=O)OC(C)(C)C
(2) InChI: InChI=1/C14H18N2O6/c1-14(2,3)22-13(18)15-9-8-12(17)21-11-6-4-10(5-7-11)16(19)20/h4-7H,8-9H2,1-3H3,(H,15,18)
(3) InChIKey: NQNGYJVVBTUENI-UHFFFAOYAB