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[ CAS No. 39639-47-9 ] {[proInfo.proName]}

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Chemical Structure| 39639-47-9
Chemical Structure| 39639-47-9
Structure of 39639-47-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39639-47-9 ]

CAS No. :39639-47-9 MDL No. :MFCD09701466
Formula : C12H10ClN5 Boiling Point : -
Linear Structure Formula :- InChI Key :IJKBYBPPNNHJSF-UHFFFAOYSA-N
M.W : 259.69 Pubchem ID :10777711
Synonyms :

Calculated chemistry of [ 39639-47-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.49
TPSA : 66.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0547 mg/ml ; 0.00021 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0308 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000452 mg/ml ; 0.00000174 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.11

Safety of [ 39639-47-9 ]

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

Application In Synthesis of [ 39639-47-9 ]

* 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.

  • Upstream synthesis route of [ 39639-47-9 ]
  • Downstream synthetic route of [ 39639-47-9 ]

[ 39639-47-9 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 5451-40-1 ]
  • [ 100-46-9 ]
  • [ 39639-47-9 ]
YieldReaction ConditionsOperation in experiment
95% With triethylamine In butan-1-ol at 60℃; for 0.25 h; Synthesis of compounds 2-Chloro-6-benzylaminopurine (4); [00147] To a suspension of 2,6-dichloropurine (110 mg, 0.52 mmol) in n-butanol (3 mL), benzylamine (57 mg, 0.52 mmol) and triethylamine (72 mg, 0.79 mmol) was added. The mixture was stirred and heated at 60°C for 15 min. The resulting precipitate was filtered, washed with water (20 mL) and methanol (10 mL), and air-dried overnight. Compound 4 (130 mg, 95percent) was obtained as an off-white solid: mp 262°C; EI/MS (m/z (relative percent)): 259 (19, M+ ), 260 (14), 261 (17 percent), 106 (100), 91 (77); ]H NMR (400 MHz, DMSO) δ 8.15 (s, 1 H), 7.25-7.34 (m, 5 H), 4.66 (d, J = 6 Hz, 2 H) ; 13C NMR (100 MHz, DMSO) δ 155.0 (s) 153.1 (s), 150.7 (s), 140.2 (d, 1JC-H = 200 Hz ), 139.6 (s), 128.5 (d, ^ = 158 Hz, 127.5 (d, ^C-H = 157 Hz), 127.0 (d, ^C-H = 158 Hz) 118.1 (s), 43.4 (t, ^C-H = 139 Hz).
14 g With triethylamine In butan-1-ol at 90℃; for 3 h; Add in 250ml single mouth bottle2,6-dichloropurine(10g, 52.91mmol), n-butanol (150ml), heated to 90 ° C to dissolve,Add triethylamine (14 ml, 100.44 mmol),Benzylamine (6.7 ml, 61.36 mmol),After 10 minutes of reaction,A white solid precipitated and the reaction was continued for 3 hours, and then the heating was stopped.After cooling to 5-10 ° C, it was filtered. Wash with 100ml of water first,The triethylamine hydrochloride was removed and washed with 30 ml of 3 ethanol.Remove n-butanol and water, vacuum or dry at normal pressure,A white solid (Compound 3a, 2-chloro-6-(benzylamino)phosphonium) 14 g was obtained.
Reference: [1] Organic Process Research and Development, 2009, vol. 13, # 3, p. 641 - 644
[2] Synthetic Communications, 2010, vol. 40, # 12, p. 1856 - 1866
[3] Patent: WO2012/51296, 2012, A2, . Location in patent: Page/Page column 40
[4] Archiv der Pharmazie, 1999, vol. 332, # 6, p. 187 - 190
[5] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 7-8, p. 503 - 511
[6] Tetrahedron Letters, 1998, vol. 39, # 13, p. 1827 - 1830
[7] Journal of Organic Chemistry, 1997, vol. 62, # 1, p. 201 - 203
[8] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 21, p. 2697 - 2702
[9] Patent: WO2016/11394, 2016, A1, . Location in patent: Page/Page column 120
[10] Patent: CN104936959, 2018, B, . Location in patent: Paragraph 0132; 0133
  • 2
  • [ 100-39-0 ]
  • [ 5451-40-1 ]
  • [ 39639-47-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 3, p. 545 - 552
  • 3
  • [ 700-02-7 ]
  • [ 39639-47-9 ]
Reference: [1] Archiv der Pharmazie, 1999, vol. 332, # 6, p. 187 - 190
  • 4
  • [ 5167-14-6 ]
  • [ 39639-47-9 ]
Reference: [1] Archiv der Pharmazie, 1999, vol. 332, # 6, p. 187 - 190
  • 5
  • [ 149948-29-8 ]
  • [ 39639-47-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 7-8, p. 503 - 511
  • 6
  • [ 190962-00-6 ]
  • [ 39639-47-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 7-8, p. 503 - 511
  • 7
  • [ 73-40-5 ]
  • [ 39639-47-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 7-8, p. 503 - 511
  • 8
  • [ 10310-21-1 ]
  • [ 39639-47-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 7-8, p. 503 - 511
  • 9
  • [ 100-46-9 ]
  • [ 39639-47-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 15, p. 4368 - 4372
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