CAS No.61070-22-2,N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61070-22-2
Name:	N-[(tert-Butoxy)carbonyl]-3-methyl-L-histidine

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