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| CAS No.: | 61070-22-2 |
|---|---|
| Name: | N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine |
| Molecular Structure: | |
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| Formula: | C12H19N3O4 |
| Molecular Weight: | 269.301 |
| Synonyms: | (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propionicacid;Boc-His(Nτ-Me)-OH; |
| Density: | 1.23 g/cm3 |
| Boiling Point: | 502.2 °C at 760 mmHg |
| Flash Point: | 257.5 °C |
| Appearance: | pale beige powder |
| PSA: | 93.45000 |
| LogP: | 1.33140 |
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Specification
The L-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-, with the CAS registry number 61070-22-2, is also known as Boc-His(3-Me)-OH and (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propionic acid. It belongs to the product category of Amino Acids and Derivatives. This chemical's molecular formula is C12H19N3O4 and molecular weight is 269.30. What's more, its systematic name is called N-(tert-Butoxycarbonyl)-3-methyl-L-histidine. It is pale beige powder.
Physical properties about L-Histidine,N-[(1,1-dimethylethoxy)carbonyl]-3-methyl- are: (1) ACD/LogP: 0.54; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.94; (4) ACD/LogD (pH 7.4): -2.39; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 73.66 Å2; (13) Index of Refraction: 1.547; (14) Molar Refractivity: 69.1 cm3; (15) Molar Volume: 217.7 cm3; (16) Surface Tension: 42.9 dyne/cm; (17) Density: 1.23 g/cm3; (18) Flash Point: 257.5 °C; (19) Enthalpy of Vaporization: 81.21 kJ/mol; (20) Boiling Point: 502.2 °C at 760 mmHg; (21) Vapour Pressure: 6.61E-11 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)O)Cc1cncn1C
(2) InChI: InChI=1/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
(3) InChIKey: BGZFLUIZBZNCTI-VIFPVBQEBM