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[ CAS No. 929-59-9 ] {[proInfo.proName]}

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Chemical Structure| 929-59-9
Chemical Structure| 929-59-9
Structure of 929-59-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 929-59-9 ]

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Product Details of [ 929-59-9 ]

CAS No. :929-59-9 MDL No. :MFCD00040474
Formula : C6H16N2O2 Boiling Point : -
Linear Structure Formula :(NH2CH2CH2OCH2)2 InChI Key :IWBOPFCKHIJFMS-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :70248
Synonyms :
Chemical Name :1,2-Bis(2-aminoethoxy)ethane

Calculated chemistry of [ 929-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.54
TPSA : 70.5 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : -1.95
Log Po/w (WLOGP) : -1.06
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : -0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.93
Solubility : 1270.0 mg/ml ; 8.54 mol/l
Class : Highly soluble
Log S (Ali) : 0.99
Solubility : 1450.0 mg/ml ; 9.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.05
Solubility : 13.1 mg/ml ; 0.0887 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 929-59-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P264-P270-P271-P272-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:2735
Hazard Statements:H302-H314-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 929-59-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 929-59-9 ]

[ 929-59-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 929-59-9 ]
  • [ 120550-35-8 ]
  • [ 138529-46-1 ]
  • 2
  • [ 3123-97-5 ]
  • [ 929-59-9 ]
  • [ 533932-20-6 ]
  • 3
  • [ 929-59-9 ]
  • [ 6345-43-3 ]
  • 6,9-dioxa-3,12,15,17-tetraazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione [ No CAS ]
  • 6,9,23,26-tetraoxa-3,12,15,17,20,29,32,34-octaazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14,16,18(36),31,33-hexaene-2,13,19,30-tetraone [ No CAS ]
  • 4
  • [ 929-59-9 ]
  • [ 25309-39-1 ]
  • methyl 2,13-dioxo-6,9-dioxa-3,12,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-16-carboxylate [ No CAS ]
  • 5
  • [ 929-59-9 ]
  • [ 37091-73-9 ]
  • 1-(1,3-dimethylimidazolidin-2-ylideneamino)-2-{2-[2-(1,3-dimethylimidazolidin-2-ylideneamino)ethoxy]ethoxy}ethane [ No CAS ]
  • 6
  • [ 929-59-9 ]
  • [ 63521-92-6 ]
  • C11H22N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% In acetonitrile; at 25℃; Synthesis and Characterization of Pent-4-enoi? Acid {2-[2-(2-Pent-4-Ylnoylamino-Ethoxy)-Ethoxy] -Ethyl} -Amide (1); PfI]1T.?.? 4-pentynoic acid anhydride NHS ester [00143] Pentenoic anhydride (789 mg, 4.3 mmol, 1.0 equiv.) in acetonitrile (10 mL) was added dropwise over the course of 30 min to a stirring solution of 2,2'- (ethylenedioxy)bis-(ettiylamine) (640 mg, 4.3 mmol, 1.0 equiv.) in 20 mL acetonitrile at 25 C. At the conclusion of addition the reaction solution was dried in vacuo. The dried material was dissolved in 50 mM acetic acid in H2O (20 mL) and purified by preparative HPLC (acetonitrile/50 mM aqueous acetic acid gradient) followed by lyophilization to afford the acetate salt of the monoacylated material (560 nxg, 45%) as a pale yellow oil. To trie monoacylated material (300 mg, 1.0 mmol, 1.0 equiv.) in acetonitrile (20 mL) was added N-hydroxysuccinirnide activated 4-pentynoic acid (220 mg, 1.1 mmol, 1.1 equiv.) and the resulting clear solution was allowed to stir under N2 atmosphere at 25 0C for 20 min. The reaction was dried in vacuo, and the material was resuspended in H2O (2OmL) and purified via preparative HPLC (acetonitrile/water gradient). Lyophilization afforded 1 (230 mg, 741^o, 33% overall) as an off-Lambdavhite crystalline solid.[00144] 1H-NMH (500 MHz, CDCl3): delta 6.20 (br, s, IH, NHCO), delta 6.01 (br, s,IH, NHCO), delta 5.86-5.78 (m, IH, CHCH2), delta 5.06 (dd, IH3 J = 1.5, 17.0 Hz, CHCH2), delta 4.99 (dd, IH,[00145] J = 1.5, 10.0 Hz, CHCH2), delta 3.60 (s, 4H, OCH2CH2O), delta 3.55 (m, 4H,CHOCH2), delta 3.47 (m, 4H5 CH2NH), delta 2.52 (m, 2H, CH2CCH), delta 2.44-2.36 (m, 4H, CH2CHCH2, NHCOCH2), delta 2.28 (t, 2H, NHCOCH2), delta 2.00 (t, IH, CCH). EPO <DP n="61"/>[00146] 13C-NMR (100 MHz, CDCl3): delta 175, 174, 137.3, 115.8, 83.2, 70.5, 70.4,70.2, 70.1, 69.5, 39.5, 39.4, 36.0, 35.5, 29.8, 15.1.[00147] HRMS (TOF ES+) calculated fotau C16H26N2O4 (M+H)+ = 311.1972; observed = 311.1989.
  • 7
  • dysprosium(III) nitrate hydrate [ No CAS ]
  • gadolinium nitrate hydrate [ No CAS ]
  • [ 929-59-9 ]
  • [ 32596-43-3 ]
  • DyGd(C6H2O(Cl)(CHNC2H4OC2H4OC2H4NCH))2(NO3)4*2H2O [ No CAS ]
  • 8
  • dysprosium(III) nitrate hydrate [ No CAS ]
  • lanthanum(III) nitrate hydrated [ No CAS ]
  • [ 929-59-9 ]
  • [ 32596-43-3 ]
  • LaDy(C6H2O(Cl)(CHNC2H4OC2H4OC2H4NCH))2(NO3)4*H2O [ No CAS ]
  • 9
  • dysprosium(III) nitrate hydrate [ No CAS ]
  • europium(III) nitrate hydrate [ No CAS ]
  • [ 929-59-9 ]
  • [ 32596-43-3 ]
  • DyEu(C6H2O(Cl)(CHNC2H4OC2H4OC2H4NCH))2(NO3)4*H2O [ No CAS ]
  • 11
  • gadolinium nitrate hydrate [ No CAS ]
  • lanthanum(III) nitrate hydrated [ No CAS ]
  • [ 929-59-9 ]
  • [ 32596-43-3 ]
  • LaGd(C6H2O(Cl)(CHNC2H4OC2H4OC2H4NCH))2(NO3)4*2H2O [ No CAS ]
  • 12
  • [ 929-59-9 ]
  • [ 81131-70-6 ]
  • bis-pravastatin 2,2'-(ethylenedioxy)diethyl amine salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
Commercially available <strong>[81131-70-6]pravastatin sodium salt</strong> (10 g) was dissolved in water (250 mL). Ethyl acetate (200 mL) was added and the pH of the solution was adjusted to 4. A precipitate was formed, which slowly dissolved in the organic phase. The organic phase was separated from the aqueous phase and dried with MgSO4 (10 g). The solids were removed by filtration and washed with ethyl acetate (50 mL) resulting in a pravastatin solution of 40 g/L. 2,2'-(Ethylenedioxy)diethyl amine (EDEA, H2N-(CH2)2-O-(CH2)2-O-(CH2)2-NH2, 0.5 equivalents) was dissolved in ethanol (3 mL) and slowly (15-30 minutes) pravastatin solution (10 mL in ethyl acetate) obtained above was added. After complete addition a clear, green solution was obtained. After stirring the solution for 45 minutes at room temperature, a white solid precipitate was formed. After stirring for 1.5 hours the precipitate was collected by filtration, washed with 25% ethanol/ethyl acetate and dried in vacuo to give the bis-pravastatin salt of 2,2'-(ethylenedioxy)diethyl amine with the following characteristics: Melting point 163-164 C.; UVmax 238.1 nm; HPLC retention time 4.80 min.; With HPLC/MS-UV the mass of the main component is determined: next to the fragmentation ions, the clusters of [M+H]+=425, [M+Na]+=447 and [M+K]+=463 can be identified in this spectrum. So, the molecular mass of this compound is 424 Dalton corresponding to pravastatin acid. With the average molecular weights of pravastatin (424.536 Da) and EDEA (148.206 Da) the content of pravastatin-EDEA salt in the sample is calculated for a pravastatin/EDEA ratio of 1:1 (111.6%) and 1:2 (97.2%). Hence the pravastatin/EDEA ratio is 1:2 (also confirmed from 1H NMR, see below); 1H NMR (600 MHz, CD3OD): delta 0.90 (d, 6H, CH3-21 and CH3-8), 1.11 (d, 3H, CH3-19'), 1.23 (m, 1H, H-12'), 1.39 (m, 2H, H-2' and H-12), 1.44 (m, 1H, H-11'), 1.52-1.66 (m, 5H, H-11, 2×H-14, and 2×H-20), 1.69 (m, 1H, H-9), 2.26 (dd, 1H, J=15.2 Hz and J=8.2 Hz, H-16'), 2.33-2.42 (m, 4H, H-8, H-10, H-16 and H-19), 2.48 (m, 1H, H-2), 3.09 (t, 4H, ND2CH2CH2O-), 3.68 (t, 4H, ND2CH2CH2O-), 3.69 (m, 1H, H-13), 3.70 (s, 4H, -OCH2CH2O-), 4.09 (m, 1H, H-15), 4.30 (m, 1H, H-3), 5.36 (bs, 1H, H-1), 5.51 (bs, 1H, H-4), 5.88 (dd, J=9.7 Hz and J=5.9 Hz, H-7), 5.98 (bd, 1H, J=10 Hz, H-6).
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