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Name |
N-Boc-N'-trityl-L-histidine |
EINECS | N/A |
CAS No. | 32926-43-5 | Density | 1.16 g/cm3 |
PSA | 93.45000 | LogP | 5.63460 |
Solubility | N/A | Melting Point |
~130 °C (dec.) |
Formula | C30H31N3O4 | Boiling Point | 667.5 °C at 760 mmHg |
Molecular Weight | 497.594 | Flash Point | 357.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Histidine,N-carboxy-1-trityl-, N-tert-butyl ester, L- (8CI);Boc-His(Trt)-OH; |
Article Data | 2 |
The L-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-1-(triphenylmethyl)-, with the CAS registry number 32926-43-5, is also known as Boc-His(Trt)-OH and N-Boc-N'-trityl-L-histidine. It belongs to the product category of Boc-Amino Acids and Derivative; Boc-Amino Acid Series. This chemical's molecular formula is C30H31N3O4 and molecular weight is 497.58. What's more, its systematic name is called N-(tert-Butoxycarbonyl)-1-trityl-L-histidine .
Physical properties about L-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-1-(triphenylmethyl)- are: (1) ACD/LogP: 5.59; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 3.13; (4) ACD/LogD (pH 7.4): 2.28; (5) ACD/BCF (pH 5.5): 36.34; (6) ACD/BCF (pH 7.4): 5.1; (7) ACD/KOC (pH 5.5): 91.21; (8) ACD/KOC (pH 7.4): 12.79; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 10; (12) Polar Surface Area: 73.66 Å2; (13) Index of Refraction: 1.594; (14) Molar Refractivity: 145.13 cm3; (15) Molar Volume: 427.5 cm3; (16)Surface Tension: 45.5 dyne/cm; (17) Density: 1.16 g/cm3; (18) Flash Point: 357.5 °C; (19) Enthalpy of Vaporization: 103.09 kJ/mol; (20) Boiling Point: 667.5 °C at 760 mmHg; (21) Vapour Pressure: 9.93E-19 mmHg at 25 °C; (22) Melting Point: 130 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)C(c2ccccc2)(c3ccccc3)c4ccccc4
(2) InChI: InChI=1/C30H31N3O4/c1-29(2,3)37-28(36)32-26(27(34)35)19-25-20-33(21-31-25)30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,26H,19H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1
(3) InChIKey: OYXZPXVCRAAKCM-SANMLTNEBG