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[ CAS No. 4336-70-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4336-70-3
Chemical Structure| 4336-70-3
Structure of 4336-70-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4336-70-3 ]

CAS No. :4336-70-3 MDL No. :MFCD00031672
Formula : C20H17ClNP Boiling Point : -
Linear Structure Formula :- InChI Key :ARPLQAMUUDIHIT-UHFFFAOYSA-M
M.W : 337.78 Pubchem ID :197040
Synonyms :

Calculated chemistry of [ 4336-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.42
TPSA : 37.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.65
Log Po/w (XLOGP3) : 5.21
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.000993 mg/ml ; 0.00000294 mol/l
Class : Moderately soluble
Log S (Ali) : -5.74
Solubility : 0.000611 mg/ml ; 0.00000181 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.02
Solubility : 0.0000032 mg/ml ; 0.0000000095 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.38

Safety of [ 4336-70-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4336-70-3 ]

* 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 [ 4336-70-3 ]
  • Downstream synthetic route of [ 4336-70-3 ]

[ 4336-70-3 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 4336-70-3 ]
  • [ 16640-68-9 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3344 - 3353
[2] J. Gen. Chem. USSR (Engl. Transl.), 1987, vol. 57, p. 1366 - 1371[3] Zhurnal Obshchei Khimii, 1987, vol. 57, # 7, p. 1534 - 1540
[4] Journal of Organic Chemistry, 1998, vol. 63, # 22, p. 7764 - 7769
  • 2
  • [ 107-14-2 ]
  • [ 603-35-0 ]
  • [ 4336-70-3 ]
YieldReaction ConditionsOperation in experiment
49.58% for 6 h; Reflux chloroacetonitrile (10 g, 0.132 mol) was added dropwise to a solution of triphenylphosphine (23.5g, 0.0895 mol) in (120 mL) toluene and heated at reflux for 6 h. The reaction mixture was cooled to room temperature, the solids filtered and washed with (2 x 20 mL) diethyl ether. Compound (15 g, 49.58percent) was obtained as a white solid. -NMR (400 MHz, DMSO) δ 8.02-7.97 (m, 3H), 7.90-7.79 (m, 12H), 5.94 (s, 1 H), 5.90 (s, 1H); LC-MS (ES, m/z): [M+H]+= 301.7
49.58% for 6 h; Reflux chloroacetonitrile (10 g, 0.132 mol) was added dropwise to a solution of triphenylphosphine (23.5 g, 0.0895 mol) in(120 mL) toluene and refluxed for 6 h. The reaction mixture was cooled to room temperature and the solids were filtered and washed with (2 x 20 mL) diethyl ether to give the product (15 g, 49.58percent) as a white solid. ‘H-NMR (400 MHz, DMSO) ö 8.02-7.97 (m, 3H), 7.90-7.79 (m, 12H), 5.94 (s, 1H), 5.90 (s, 1H); LCMS [M+Hf’ 301.7.
49.58% for 6 h; Reflux chioroacetonitrile (10 g, 0.132 mol) was added dropwise to a solution of triphenylphosphine (23.5g, 0.0895 mol) in (120mL) toluene and heated at reflux for 6 h. The reaction mixture was cooled to room temperature, the solids filtered and washed with (2 x 20 mL) diethyl ether. Compound (15 g, 49.5 8percent) was obtained as a white solid. ‘H-NMR (400 MHz, DMSO) ö 8.02-7.97 (m, 3H),7.90-7.79 (m, 12H), 5.94 (s, 1H), 5.90 (s, 1H); LC-MS (ES, m/z): [M+Hf’= 301.7
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 132 - 138
[2] Chemistry - A European Journal, 2013, vol. 19, # 7, p. 2442 - 2449
[3] Journal of Organic Chemistry, 1980, vol. 45, # 26, p. 5316 - 5319
[4] International Journal of Chemical Kinetics, 2006, vol. 38, # 8, p. 496 - 502
[5] Patent: WO2016/105485, 2016, A2, . Location in patent: Paragraph 0158
[6] Patent: WO2017/19589, 2017, A1, . Location in patent: Paragraph 0133
[7] Patent: WO2017/112853, 2017, A1, . Location in patent: Paragraph 0133
[8] Tetrahedron, 1997, vol. 53, # 31, p. 10677 - 10688
[9] Tetrahedron, 2005, vol. 61, # 11, p. 2779 - 2794
[10] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 3, p. 764 - 772
  • 3
  • [ 545-06-2 ]
  • [ 603-35-0 ]
  • [ 4336-70-3 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1979, vol. 49, p. 889 - 894[2] Zhurnal Obshchei Khimii, 1979, vol. 49, p. 1025 - 1031
[3] Journal of the American Chemical Society, 1965, vol. 87, # 22, p. 5068 - 5075
  • 4
  • [ 1120-06-5 ]
  • [ 1002-56-8 ]
  • [ 20063-97-2 ]
  • [ 4336-70-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 8.1, p. 1409 - 1415[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 8, p. 1611 - 1618
  • 5
  • [ 354-32-5 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 81850-43-3 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 52, p. 5283 - 5284
  • 6
  • [ 375-16-6 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 81850-45-5 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 52, p. 5283 - 5284
  • 7
  • [ 545-06-2 ]
  • [ 603-35-0 ]
  • [ 1002-56-8 ]
  • [ 20063-97-2 ]
  • [ 4336-70-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 8.1, p. 1409 - 1415[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 8, p. 1611 - 1618
  • 8
  • [ 422-59-3 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 81850-44-4 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 52, p. 5283 - 5284
  • 9
  • [ 541-41-3 ]
  • [ 16640-68-9 ]
  • [ 13504-72-8 ]
  • [ 4336-70-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
  • 10
  • [ 4521-61-3 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 86213-25-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
  • 11
  • [ 100-07-2 ]
  • [ 16640-68-9 ]
  • [ 5067-99-2 ]
  • [ 4336-70-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
  • 12
  • [ 122-04-3 ]
  • [ 16640-68-9 ]
  • [ 5068-02-0 ]
  • [ 4336-70-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
  • 13
  • [ 16331-46-7 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 86213-24-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
  • 14
  • [ 75-36-5 ]
  • [ 16640-68-9 ]
  • [ 4336-70-3 ]
  • [ 86213-23-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 11, p. 1046 - 1048
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