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[ CAS No. 123-00-2 ] {[proInfo.proName]}

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Chemical Structure| 123-00-2
Chemical Structure| 123-00-2
Structure of 123-00-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 123-00-2 ]

CAS No. :123-00-2 MDL No. :MFCD00006184
Formula : C7H16N2O Boiling Point : No data available
Linear Structure Formula :C4H8ONCH2CH2CH2NH2 InChI Key :UIKUBYKUYUSRSM-UHFFFAOYSA-N
M.W : 144.21 Pubchem ID :61055
Synonyms :

Calculated chemistry of [ 123-00-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.25
TPSA : 38.49 ?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) : -7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.71
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.1
Solubility : 114.0 mg/ml ; 0.792 mol/l
Class : Very soluble
Log S (Ali) : 0.36
Solubility : 328.0 mg/ml ; 2.27 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.9
Solubility : 18.2 mg/ml ; 0.126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 123-00-2 ]

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

Application In Synthesis of [ 123-00-2 ]

* 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 [ 123-00-2 ]

[ 123-00-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 123-00-2 ]
  • [ 1074-40-4 ]
  • [ 104665-82-9 ]
  • 2
  • [ 123-00-2 ]
  • [ 6492-86-0 ]
  • [ 58232-30-7 ]
  • 3
  • [ 123-00-2 ]
  • [ 33045-53-3 ]
  • [ 102535-22-8 ]
  • 4
  • [ 123-00-2 ]
  • [ 87543-80-4 ]
  • [ 539-74-2 ]
  • [ 774-07-2 ]
  • 2-[1-(2-ethoxycarbonyl-ethyl)-7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidin-3-yl]-3-phenyl-propionic acid ethyl ester [ No CAS ]
  • 5
  • [ 123-00-2 ]
  • [ 87543-80-4 ]
  • [ 774-07-2 ]
  • 2-[7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidin-3-yl]-3-phenyl-propionic acid ethyl ester [ No CAS ]
  • 6
  • [ 123-00-2 ]
  • [ 16744-98-2 ]
  • [ 7051-34-5 ]
  • [ 774-07-2 ]
  • 1-cyclopropylmethyl-3-(2-fluoro-phenyl)-7-(3-morpholin-4-yl-propylamino)-1<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidine-2,4-dione [ No CAS ]
  • 7
  • [ 123-00-2 ]
  • [ 456-41-7 ]
  • [ 774-07-2 ]
  • [ 67531-68-4 ]
  • 3-[1-(3-fluoro-benzyl)-7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidin-3-yl]-benzoic acid ethyl ester [ No CAS ]
  • 8
  • [ 123-00-2 ]
  • [ 87543-80-4 ]
  • [ 17201-43-3 ]
  • [ 774-07-2 ]
  • ethyl 2-[1-(4-cyanobenzyl)-7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-3-yl]-3-phenylpropionate [ No CAS ]
  • 9
  • [ 123-00-2 ]
  • [ 17201-43-3 ]
  • [ 774-07-2 ]
  • [ 67531-68-4 ]
  • 3-[1-(4-cyano-benzyl)-7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidin-3-yl]-benzoic acid ethyl ester [ No CAS ]
  • 10
  • [ 123-00-2 ]
  • [ 774-07-2 ]
  • [ 67531-68-4 ]
  • [ 5332-06-9 ]
  • 3-[1-(3-cyano-propyl)-7-(3-morpholin-4-yl-propylamino)-2,4-dioxo-1,4-dihydro-2<i>H</i>-pyrimido[4,5-<i>d</i>]pyrimidin-3-yl]-benzoic acid ethyl ester [ No CAS ]
  • 11
  • [ 123-00-2 ]
  • [ 3328-69-6 ]
  • [ 1257525-71-5 ]
YieldReaction ConditionsOperation in experiment
for 2h;Reflux; 4-(3-Aminopropyl)morpholine (0.115 g, 0.8 mmol) was added to methanolic solution (20 mL) of DFP (0.065 g, 0.4 mmol) and the resulting solution was stirring for 15 min and then refluxed for 2 h. This ?solution of HL2? was used for subsequent reactions without isolation and further purification or characterization.
  • 12
  • [ 123-00-2 ]
  • [ 3328-69-6 ]
  • C23H35Cl2Cu2N7O3 [ No CAS ]
  • 13
  • [ 123-00-2 ]
  • [ 4506-66-5 ]
  • N<SUP>1</SUP>,N<SUP>2</SUP>,N<SUP>4</SUP>,N<SUP>5</SUP>-tetrakis (3-morpholinopropyl)-2,5-diamino-1,4-benzoquinonediimine [ No CAS ]
  • 14
  • [ 123-00-2 ]
  • [ 120085-99-6 ]
  • 2,9-bis{4-[(3-morpholinopropyl)iminomethyl]phenyl}-1,10-phenanthroline [ No CAS ]
  • 15
  • [ 123-00-2 ]
  • [ 207399-07-3 ]
  • C43H59N4O(1+)*I(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
14.3% In acetonitrile; at 60℃;Inert atmosphere; General procedure: <strong>[207399-07-3]IR-780</strong> (0.0834 g,0.125 mmol) and 4-(2-aminoethyl)morpholine (0.0325 g,0.25 mmol) were dissolved in anhydrous MeCN(50 mL), then heated to 60 oC under N2 protection. After the reaction was completed, the reaction system was cooled to 25 oC, and concentrated under reduced pressure. The red solid (L1) was obtained by silica gel column chromatography with methanol/dichloromethane(v:v) from 0:100 to1:20. Yield 15.2%, m.p 86.7-87.3 oC; 1H NMR (DMSO-d6, 400 MHz), (ppm): δ 8.15 (s,1H), 7.59-7.62 (d,J 12.7 Hz,2H),7.46-7.48 (d,J 6.5 Hz,2H),7.27-7.31 (t, J 6.6 Hz, 2H), 7.15-7.17 (d,J 7.2 Hz,2H),7.06-7.07 (d,J 6.5 Hz,2H), 5.78-5.81 (d,J 12.4 Hz,1H),3.94 (s,4H), 3.80 (s,2H), 3.61 (s,4H), 2.64 (s,2H), 2.43(s, 2H), 1.70-1.73 (m, 6H),1.61 (s,12H),0.94-0.95 (d,J 6.3 Hz, 6H);13C NMR (DMSO-d6, 100 MHz), (ppm): δ 168.38,166.80,143.10,139.60,137.52,128.17, 122.38,122.12, 121.80,119.46,118.02,109.21, 94.32,73.70, 66.09,53.07,29.85,28.47,24.85,21.27,19.68,11.30. FT-IR (KBr, 4000 -400 cm -1) : 3427,3129,2962,2926,1524,1485,1455,1399,1384,1345, 1319,1254, 1200, 1174, 1113,1051,1019, 924,800,716; HRMS (ESI-MS) Calcd for C42H57N4O[M]+ 633.4532, found 633.4533. L2 was synthesized in a similar manner from 4-(3-aminopropyl)morpholine. Red solid, yield 14.3%
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