CAS No.127095-92-5,Boc-beta-cyclohexyl-D-alanine monohydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	127095-92-5
Name:	Boc-beta-cyclohexyl-D-alanine monohydrate
Article Data:	2
Cas Database

Formula:	C₁₄H₂₅NO₄
Molecular Weight:	271.357
Synonyms:	Cyclohexanepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(R)-;(2R)-2-[(tert-Butoxycarbonyl)amino]-3-cyclohexylpropanoic acid;(R)-2-(tert-Butoxycarbonylamino)-3-cyclohexylpropanoic acid;Boc-D-Cha-OH;N-tert-Butoxycarbonyl-D-cyclohexylalanine;N-(tert-butoxycarbonyl)-3-cyclohexyl-D-alanine;Boc-3-cyclohexyl-D-alanine hydrate;Boc-D-Cha-OH hydrate;Boc-hexahydro-D-phenylalanine;
Density:	1.083g/cm3
Melting Point:	64-67 °C
Boiling Point:	420.4 °C at 760 mmHg
Flash Point:	208.1 °C
PSA:	75.63000
LogP:	3.32560

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Specification

The Boc-beta-cyclohexyl-D-alanine monohydrate, with the CAS registry number 127095-92-5, has the systematic name of N-(tert-butoxycarbonyl)-3-cyclohexyl-D-alanine. It belongs to the product category of Peptide. And it should be stored at -20°C. The molecular formula of the chemical is C₁₄H₂₅NO₄.

The characteristics of Boc-beta-cyclohexyl-D-alanine monohydrate are as followings: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 4.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 71.65 cm³; (15)Molar Volume: 250.4 cm³; (16)Polarizability: 28.4×10^-24cm³; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.083 g/cm³; (19)Flash Point: 208.1 °C; (20)Enthalpy of Vaporization: 73.96 kJ/mol; (21)Boiling Point: 420.4 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CC1CCCCC1
(2)InChI: InChI=1/C14H25NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
(3)InChIKey: MSZQAQJBXGTSHP-LLVKDONJBR