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| CAS No.: | 51987-73-6 |
|---|---|
| Name: | BOC-PHE-OME |
| Article Data: | 175 |
| Molecular Structure: | |
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| Formula: | C15H21NO4 |
| Molecular Weight: | 279.336 |
| Synonyms: | (S)-2-tert-Butoxycarbonylamino-3-phenylpropanoicacid methyl ester;N-(tert-Butoxycarbonyl)-L-phenylalanine methyl ester;Methyl N-(tert-butoxycarbonyl)-L-phenylalaninate; |
| Density: | 1.1 g/cm3 |
| Melting Point: | 36-40 °C(lit.) |
| Boiling Point: | 403.75 °C at 760 mmHg |
| Flash Point: | 197.981 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 64.63000 |
| LogP: | 2.68630 |
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Specification
The Boc-L-phenylalanine methyl ester, with the CAS registry number 51987-73-6, has the systematic name of methyl N-(tert-butoxycarbonyl)-L-phenylalaninate. It should be stored at 2-8°C, and belongs to the product category of Amino Acids. The molecular formula of the chemical is C15H21NO4.
The characteristics of Boc-L-phenylalanine methyl ester are as followings: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 219; (6)ACD/BCF (pH 7.4): 219; (7)ACD/KOC (pH 5.5): 1649; (8)ACD/KOC (pH 7.4): 1648; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 64.63 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 75.301 cm3; (15)Molar Volume: 254.003 cm3; (16)Polarizability: 29.852×10-24cm3; (17)Surface Tension: 38.391 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 197.981 °C; (20)Enthalpy of Vaporization: 65.509 kJ/mol; (21)Boiling Point: 403.75 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)OC)Cc1ccccc1
(2)InChI: InChI=1/C15H21NO4/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m0/s1
(3)InChIKey: SDSWSVBXRBXPRL-LBPRGKRZBW