CAS No.168034-31-9,Boc-O-Benzyl-D-threoninol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	168034-31-9
Name:	Boc-O-Benzyl-D-threoninol
Article Data:	3

Formula:	C₁₆H₂₅NO₄
Molecular Weight:	295.37
Synonyms:	Carbamicacid, [(1S,2S)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethylester (9CI);Carbamic acid, [1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-,1,1-dimethylethyl ester, [S-(R,R)]-;tert-butyl [(1S,2S)-2-(benzyloxy)-1-(hydroxymethyl)propyl]carbamate;Carbamic acid, N-[(1S,2S)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethyl ester;boc-d-Threoninol(bzl);
Density:	1.089 g/cm³
Boiling Point:	449.023 °C at 760 mmHg
Flash Point:	225.361 °C
PSA:	67.79000
LogP:	2.86820

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Specification

The Boc-O-Benzyl-D-threoninol, with the CAS registry number 168034-31-9, has the systematic name of tert-butyl [(1S,2S)-2-(benzyloxy)-1-(hydroxymethyl)propyl]carbamate. It should be stored at 0°C, and belongs to the product categories: Amino Acids; Amino Alcohols; Boc-Amino acid series. The molecular formula of the chemical is C₁₆H₂₅NO₄.

The characteristics of Boc-O-Benzyl-D-threoninol are as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 247; (6)ACD/BCF (pH 7.4): 247; (7)ACD/KOC (pH 5.5): 1795; (8)ACD/KOC (pH 7.4): 1795; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 67.79 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 81.398 cm³; (15)Molar Volume: 271.273 cm³; (16)Polarizability: 32.269×10^-24cm³; (17)Surface Tension: 39.738 dyne/cm; (18)Density: 1.089 g/cm³; (19)Flash Point: 225.361 °C; (20)Enthalpy of Vaporization: 74.574 kJ/mol; (21)Boiling Point: 449.023 °C at 760 mmHg; (22)Vapour Pressure: 0 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@@H](OCc1ccccc1)C)CO
(2)InChI: InChI=1/C16H25NO4/c1-12(20-11-13-8-6-5-7-9-13)14(10-18)17-15(19)21-16(2,3)4/h5-9,12,14,18H,10-11H2,1-4H3,(H,17,19)/t12-,14-/m0/s1
(3)InChIKey: RXDBGDZAKNELGW-JSGCOSHPBP