CAS No.560088-79-1,BOC-8-AMINO-3,6-DIOXAOCTANOIC ACID DCHA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	560088-79-1
Name:	BOC-8-AMINO-3,6-DIOXAOCTANOIC ACID DCHA

Formula:	C₂₃H₄₄N₂O₆
Molecular Weight:	444.612
Synonyms:	Boc-8-amino-3,6-dioxaoctanoic acid.DCHA;Boc-8-amino-3,6-dioxaoctanoic acid dicyclohexylamine salt;Boc-[2-(2-amino-ethoxy)-ethoxy]-acetic acid;2-[2-(Boc-amino)ethoxy]ethoxyacetic acid dicyclohexylamine salt;
Boiling Point:	425.7 °C at 760 mmHg
Flash Point:	211.3 °C
PSA:	106.12000
LogP:	4.65210

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Specification

The systematic name of Boc-8-amino-3,6-dioxaoctanoic acid DCHA is 2,2-dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oic acid - N-cyclohexylcyclohexanamine (1:1). With the CAS registry number 560088-79-1, it is also named as Boc-8-amino-3,6-dioxaoctanoic acid dicyclohexylamine salt. In addition, its molecular formula is C₂₃H₄₄N₂O₆and molecular weight is 444.61.

The other characteristics of Boc-8-amino-3,6-dioxaoctanoic acid DCHA can be summarized as: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -3.37; (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: 10; (12)Polar Surface Area: 74.3 Å²; (13)Flash Point: 211.3 °C; (14)Enthalpy of Vaporization: 74.62 kJ/mol; (15)Boiling Point: 425.7 °C at 760 mmHg; (16)Vapour Pressure: 1.94E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)NCCOCCOCC(=O)O.N(C1CCCCC1)C2CCCCC2
(2)InChI: InChI=1/C12H23N.C11H21NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)18-10(15)12-4-5-16-6-7-17-8-9(13)14/h11-13H,1-10H2;4-8H2,1-3H3,(H,12,15)(H,13,14)
(3)InChIKey: SWUXEYKTUQROOO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H23N.C11H21NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)18-10(15)12-4-5-16-6-7-17-8-9(13)14/h11-13H,1-10H2;4-8H2,1-3H3,(H,12,15)(H,13,14)
(5)Std. InChIKey: SWUXEYKTUQROOO-UHFFFAOYSA-N