Name: BOC-ASP(OALL)-OH
SKU: 132286-77-2

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Basic Information

Molecular Structure:
CAS No.:	132286-77-2
Name:	BOC-ASP(OALL)-OH
Article Data:	5

Formula:	C₁₂H₁₉NO₆
Molecular Weight:	273.28
Synonyms:	L-Asparticacid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(2-propenyl) ester (9CI);(2S)-4-allyloxy-2-(tert-butoxycarbonylamino)-4-oxo-butanoic acid;(2S)-4-(allyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name);L-aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(2-propen-1-yl) ester;Boc-L-aspartic acid 4-allyl ester;
Density:	1.175 g/cm³
Boiling Point:	437.555 °C at 760 mmHg
Flash Point:	218.426 °C
PSA:	101.93000
LogP:	1.47450

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Specification

The Boc-L-Aspartic acid β-allyl ester, with the CAS registry number 132286-77-2, has the systematic name of (2S)-4-allyloxy-2-(tert-butoxycarbonylamino)-4-oxo-butanoic acid. It should be stored at 0°C. And the molecular formula of the chemical is C₁₂H₁₉NO₆.

The characteristics of Boc-L-Aspartic acid β-allyl ester are as followings: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)#H bond acceptors: 7; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 9; (7)Polar Surface Area: 101.93 Å²; (8)Index of Refraction: 1.479; (9)Molar Refractivity: 66 cm³; (10)Molar Volume: 232.5 cm³; (11)Polarizability: 26.16×10^-24cm³; (12)Surface Tension: 41.5 dyne/cm; (13)Density: 1.175 g/cm³; (14)Flash Point: 218.4 °C; (15)Enthalpy of Vaporization: 76.11 kJ/mol; (16)Boiling Point: 437.6 °C at 760 mmHg; (17)Vapour Pressure: 7.02E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC=C)C(O)=O
(2)InChI: InChI=1/C12H19NO6/c1-5-6-18-9(14)7-8(10(15)16)13-11(17)19-12(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,17)(H,15,16)/t8-/m0/s1
(3)InChIKey: WZMNSEVEWIDHND-QMMMGPOBBF