N-Boc-D-aspartic acid 1-(tert-butyl) ester supplier

Name
BOC-D-ASP-OTBU
EINECS
CAS No. 77004-75-2
Article Data2
CAS DataBase
Density 1.139 g/cm³
Solubility
Melting Point
Formula C₁₃H₂₃NO₆
Boiling Point 429 °C at 760 mmHg
Molecular Weight 289.329
Flash Point 213.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-tert-Butoxycarbonyl-L-aspartic acid 1-tert-butyl ester;
PSA 101.93000
LogP 2.08700

N-Boc-D-aspartic acid 1-(tert-butyl) ester Specification

The D-Aspartic acid,N-[(1,1-dimethylethoxy)carbonyl]-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 77004-75-2, is also known as N-tert-Butoxycarbonyl-L-aspartic acid 1-tert-butyl ester. This chemical's molecular formula is C₁₃H₂₃NO₆ and molecular weight is 289.32. What's more, its systematic name is called (3S)-4-tert-Butoxy-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid (non-preferred name).

Physical properties about D-Aspartic acid,N-[(1,1-dimethylethoxy)carbonyl]-, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 2.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.32; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 82.14 Å²; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 70.87 cm³; (15)Molar Volume: 254 cm³; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.139 g/cm³; (18)Flash Point: 213.3 °C; (19)Enthalpy of Vaporization: 75.04 kJ/mol; (20)Boiling Point: 429 °C at 760 mmHg; (21)Vapour Pressure: 1.46E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)OC(C)(C)C)CC(=O)O
(2) InChI: InChI=1/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1
(3) InChIKey: RAUQRYTYJIYLTF-QMMMGPOBBX

Product Name

BOC-D-ASP-OTBU

N-Boc-D-aspartic acid 1-(tert-butyl) ester Specification

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