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[ CAS No. 123-00-2 ]

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Chemical Structure| 123-00-2
Chemical Structure| 123-00-2
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Product Details of [ 123-00-2 ]

CAS No. :123-00-2 MDL No. :MFCD00006184
Formula : C7H16N2O Boiling Point : 224°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :144.21 g/mol Pubchem ID :61055
Synonyms :

Calculated chemistry of of [ 123-00-2 ]

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 Ų

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:
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.

  • Upstream synthesis route of [ 123-00-2 ]
  • Downstream synthetic route of [ 123-00-2 ]

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

  • 1
  • [ 4542-47-6 ]
  • [ 110-91-8 ]
  • [ 123-00-2 ]
YieldReaction ConditionsOperation in experiment
22% With sodium tetrahydroborate; hydrogen; nickel dichloride In <i>tert</i>-butyl alcohol at 70℃; for 8 h; Similarly to the described above, using sodium borohydride (0.6 g, 0.016 mol), 15 mL of tert-butanol, anhydrous nickel(II) chloride (1.0 g, 0.008 mol), and nitrile 1n (14 g, 0.1 mol). The reaction duration was 8h, the temperature was 70°C. Morpholine 9n, content 22 wt percent. Mass spectrum, m/e (Irel, percent): 88.8 (2) [ M+2], 87.9 (59) [ M+ 1], 86.8 (67) [M], 86.0 (100), 56.9(86), 55.9 (98), 41.9 (28). 3-N-Morpholino-1-aminopropane 2n, content 59 wt percent. Mass spectrum, m/e(Irel, percent): 145.0 (5) [ M+ 1], 128.0 (1.5), 126.8 (7),113.0 (32), 101.0 (11), 100.0 (100), 86.0 (7), 72.0 (10),70.0 (30), 57.0 (11), 56.0 (35), 42.0 (30).
Reference: [1] Russian Journal of General Chemistry, 2016, vol. 86, # 2, p. 273 - 280[2] Zh. Obshch. Khim., 2016, vol. 86, # 2, p. 245 - 252,8
  • 2
  • [ 4542-47-6 ]
  • [ 123-00-2 ]
Reference: [1] Journal of the Indian Chemical Society, 1958, vol. 35, p. 205,208,209
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 725,728
[3] Patent: US2883370, 1954, ,
[4] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 6, p. 675 - 680
  • 3
  • [ 110-91-8 ]
  • [ 6276-54-6 ]
  • [ 123-00-2 ]
Reference: [1] Patent: CN107619390, 2018, A, . Location in patent: Paragraph 0015
  • 4
  • [ 106018-95-5 ]
  • [ 123-00-2 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 19, p. 2099 - 2102
  • 5
  • [ 4542-47-6 ]
  • [ 123-00-2 ]
  • [ 18889-29-7 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 725,728
  • 6
  • [ 6820-95-7 ]
  • [ 123-00-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1593 - 1597
[2] ACS Chemical Neuroscience, 2015, vol. 6, # 8, p. 1317 - 1330
[3] European Journal of Medicinal Chemistry, 2016, vol. 109, p. 124 - 133
  • 7
  • [ 80500-17-0 ]
  • [ 123-00-2 ]
  • [ 119-61-9 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 3, p. 730 - 736
  • 8
  • [ 23159-07-1 ]
  • [ 123-00-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 13, p. 2131 - 2135
  • 9
  • [ 104712-03-0 ]
  • [ 123-00-2 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1985, vol. 19, # 7, p. 479 - 481[2] Khimiko-Farmatsevticheskii Zhurnal, 1985, vol. 19, # 7, p. 829 - 832
  • 10
  • [ 110-91-8 ]
  • [ 5460-29-7 ]
  • [ 123-00-2 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 156,158
  • 11
  • [ 110-91-8 ]
  • [ 42251-84-3 ]
  • [ 123-00-2 ]
Reference: [1] Zhurnal Obshchei Khimii, 1938, vol. 8, p. 56,62[2] Chem. Zentralbl., 1940, vol. 111, # I, p. 548
  • 12
  • [ 7357-67-7 ]
  • [ 1074-82-4 ]
  • [ 123-00-2 ]
Reference: [1] Farmaco, Edizione Scientifica, 1958, vol. 13, p. 261,282
  • 13
  • [ 503-29-7 ]
  • [ 110-91-8 ]
  • [ 123-00-2 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1991, vol. 61, # 8.2, p. 1700 - 1713[2] Zhurnal Obshchei Khimii, 1991, vol. 61, # 8, p. 1841 - 1856
  • 14
  • [ 110-91-8 ]
  • [ 107-13-1 ]
  • [ 123-00-2 ]
  • [ 18889-29-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1953, vol. 236, p. 1976
  • 15
  • [ 123-00-2 ]
  • [ 1380432-31-4 ]
  • [ 1380432-32-5 ]
YieldReaction ConditionsOperation in experiment
93% With N-ethyl-N,N-diisopropylamine In iso-butanol at 120℃; for 0.5 h; Microwave irradiation 4Synthesis of EHop-016 [0031] 1H and 13C NMR spectra were recorded on a Bruker 400 MHz Spectrometer. Mass spectra were obtained on a Hewlett Packard 6890N GC/MS Spectrometer. All chemicals were purchased from Sigma Aldrich Chemical Company. The synthesis of EHop-016 (5) was performed in two steps according to the reaction scheme provided in FIG. 1(A), and carried out analogous to the procedure described in (58). (2-Chloro-pyrimidin-4-yl)-(9-ethyl-9H-carbazol-3-yl)-amine 3 was obtained as a pure compound in a yield of 53percent. The product was identified with TLC, NMR and GC/MS. Rf=0.23 (3:1, Hexane-Ethyl Acetate); 1H NMR (DMSO-d6, 400 MHz) δ 1.32 (t, J=6.9 Hz, 3H), 4.45 (q, J=6.6 Hz, 2H), 6.72 (s, 1H), 7.20 (t, J=7.36 Hz, 1H), 7.47 (t, J=7.30 Hz, 1H), 7.56 (s, 1H), 7.62 (t, J=8.68 Hz, 1H), 8.11 (t, J=7.36 Hz, 1H), 8.27 (s, 1H), 10.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 37.0, 109.2, 109.4, 115.0, 118.7, 120.3, 121.3, 121.9, 122.3, 125.9, 129.9, 136.9, 140.0, 156.9, 159.6, 162.4; LRGC-MS m/z (rel percent):[M]+ 276 (100), [M-Cl]+ 241 (40), [M-C5H5N3Cl]+ 134 (26). N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine 5 (EHop-016) was obtained as a pure compound in a yield of 93percent. The product was identified to be essentially pure by TLC and NMR: Rf=0.34 (9:1, CH2Cl2—MeOH); 1H NMR (DMSO-d6, 400 MHz) δ 1.31 (t, J=7.0 Hz, 3H), 1.73 (m, 2H), 2.32 (m, 2H), 2.34 (t, J=6.89 Hz, 8H), 3.52 (m, 2H), 4.42 (q, J=7.0 Hz, 2H), 5.98 (d, J=5.7 Hz, 1H), 6.69 (t, J=5.3 Hz, 1H), 7.16 (t, J=7.4, 1H), 7.43 (t, J=7.2 Hz, 1H), 7.53 (t, J=9.0 Hz, 4H), 7.81 (d, J=5.4 Hz, 1H), 8.10 (s, 1H), 8.66 (s, 1H), 9.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 26.2, 36.9, 53.4, 56.3, 66.2, 108.9, 109.0, 118.2, 119.7, 120.2, 122.0, 122.2, 125.6, 132.5, 135.5, 139.9, 159.8, 160.9, 162.1.
Reference: [1] Patent: US2013/172552, 2013, A1, . Location in patent: Paragraph 0031
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