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N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine

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Name

N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine

EINECS N/A
CAS No. 61070-22-2 Density 1.23 g/cm3
PSA 93.45000 LogP 1.33140
Solubility N/A Melting Point N/A
Formula C12H19N3O4 Boiling Point 502.2 °C at 760 mmHg
Molecular Weight 269.301 Flash Point 257.5 °C
Transport Information N/A Appearance pale beige powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61070-22-2 (N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine) Hazard Symbols N/A
Synonyms

(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propionicacid;Boc-His(Nτ-Me)-OH;

 

N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine 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

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