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[ CAS No. 38487-85-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38487-85-3
Chemical Structure| 38487-85-3
Chemical Structure| 38487-85-3
Structure of 38487-85-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38487-85-3 ]

CAS No. :38487-85-3 MDL No. :MFCD05149246
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :AUCDLHDDGNGDHD-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :3723128
Synonyms :

Calculated chemistry of [ 38487-85-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.05
TPSA : 59.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.35 mg/ml ; 0.00909 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.665 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.868 mg/ml ; 0.00586 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 38487-85-3 ]

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

Application In Synthesis of [ 38487-85-3 ]

* 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 [ 38487-85-3 ]
  • Downstream synthetic route of [ 38487-85-3 ]

[ 38487-85-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 38469-83-9 ]
  • [ 38487-85-3 ]
YieldReaction ConditionsOperation in experiment
99% With hydrogen In ethanol for 10 h; Intermediate 3 : 2-Iodo-4-methoxybenzonitrile; To a solution of 4-methoxy-2-nitrobenzonitrle (5.00 g, 22.46 mmol) in EtOH (93 mL) was added 5percent Pd-C (0.500 g) under nitrogen atmosphere. The resulting mixture was hydrogenated at 1 atm. After stirring for 1 O h, the mixture was filtered through celite, washed with EtOAc/MeOH. The combined filtrates were concentrated in vacuo and the residue was purified by column chromatograph on SiO2 using 80 to 100 percent gradient of EtOAc in hexanes to afford 4-methoxy-2-amiobenzonitrle (3.23 g, 99percent). 4-Methoxy-2-aminobenzonitrle (1.0 g, 6.58 mmol) was dissolved in a mixture of H2O (7 niL), acetic acid (7 niL), and cone. HCl at rt, followed by addition of a solution Of NaNO2 (0.513 g, 7.43 mmol) in H2O (2 niL) at 0 0C for 5 min. To the above mixture KI (2.18 g, 13.2 mmol) was added and after stirring for 10 h at rt, the resulting mixture was treated with solid NaHSO3 and diluted with water. The product portion was extracted with CH2Cl2, washed with satd. NaHCO3, brine, dried (Na2SO4), filtered, and concentrated in vacuo. The residue was purified by column chromatography on SiO2 using 10 to 50percent gradient of EtOAc in hexane to provide the example intermediate (1.0 g, 59percent).
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9276 - 9287
[2] Patent: WO2009/65035, 2009, A1, . Location in patent: Page/Page column 66-67
[3] Journal of the Chemical Society, 1947, p. 437,44
[4] Journal of the Chemical Society, 1945, p. 861,864
  • 2
  • [ 1210035-07-6 ]
  • [ 603-35-0 ]
  • [ 1192691-05-6 ]
  • [ 38487-85-3 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 32, p. 6032 - 6039
  • 3
  • [ 1192690-78-0 ]
  • [ 1192691-05-6 ]
  • [ 38487-85-3 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 40, p. 8428 - 8433
  • 4
  • [ 96-96-8 ]
  • [ 38487-85-3 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9276 - 9287
[2] Journal of the Chemical Society, 1945, p. 861,864
[3] Journal of the Chemical Society, 1947, p. 437,44
  • 5
  • [ 38469-83-9 ]
  • [ 38487-91-1 ]
  • [ 38487-85-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1759,1765
  • 6
  • [ 110-86-1 ]
  • [ 109128-43-0 ]
  • [ 7732-18-5 ]
  • [ 98-59-9 ]
  • [ 38487-85-3 ]
  • [ 120-92-3 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 126,135
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