CAS No.54895-12-4,BOC-DL-VALINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54895-12-4
Name:	BOC-DL-VALINE
Article Data:	18

Formula:	C₁₀H₁₉NO₄
Molecular Weight:	217.265
Synonyms:	DL-Valine,N-[(1,1-dimethylethoxy)carbonyl]-;2-(tert-Butoxycarbonylamino)-3-methylbutanoic acid;BOC-DL-Valine;Boc-DL-Val-OH;DL-N-(tert-Butoxycarbonyl)valine;N-(tert-Butoxycarbonyl)-DL-valine;[(tert-Butoxycarbonyl)amino](isopropyl)acetic acid;
Density:	1.079g/cm³
Melting Point:	112-114℃
Boiling Point:	341.8 °C at 760 mmHg
Flash Point:	160.5 °C
Safety:	24/25
PSA:	75.63000
LogP:	2.01120

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Specification

The Valine,N-[(1,1-dimethylethoxy)carbonyl]-, with CAS registry number 54895-12-4, has the systematic name of N-(tert-butoxycarbonyl)-L-valine. Besides this, it is also called BOC-DL-Valine. This chemical should be stored at the room temperature. And the chemical formula of this chemical is C₁₀H₁₉NO₄.

Physical properties of Valine,N-[(1,1-dimethylethoxy)carbonyl]-: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): -1.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 55.19 cm³; (15)Molar Volume: 201.3 cm³; (16)Polarizability: 21.88×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.079 g/cm³; (19)Flash Point: 160.5 °C; (20)Enthalpy of Vaporization: 64.35 kJ/mol; (21)Boiling Point: 341.8 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-05 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)C(C)C
(2)InChI: InChI=1/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
(3)InChIKey: SZXBQTSZISFIAO-ZETCQYMHBT
(4)Std. InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
(5)Std. InChIKey: SZXBQTSZISFIAO-ZETCQYMHSA-N