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| CAS No.: | 560088-79-1 |
|---|---|
| Name: | BOC-8-AMINO-3,6-DIOXAOCTANOIC ACID DCHA |
| Molecular Structure: | |
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| 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 C23H44N2O6 and 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