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[ CAS No. 6775-40-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6775-40-2
Chemical Structure| 6775-40-2
Chemical Structure| 6775-40-2
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Product Details of [ 6775-40-2 ]

CAS No. :6775-40-2 MDL No. :MFCD07382487
Formula : C9H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :NODFMZCEEBQXME-UHFFFAOYSA-N
M.W :159.19 Pubchem ID :12733693
Synonyms :

Calculated chemistry of [ 6775-40-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.43
TPSA : 54.7 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 : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.782 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.17 mg/ml ; 0.00738 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0662 mg/ml ; 0.000416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 6775-40-2 ]

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

Application In Synthesis of [ 6775-40-2 ]

* 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 [ 6775-40-2 ]
  • Downstream synthetic route of [ 6775-40-2 ]

[ 6775-40-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 160041-64-5 ]
  • [ 6775-40-2 ]
YieldReaction ConditionsOperation in experiment
33% With hydrogenchloride In methanol; water for 3 h; Reflux A mixture of 17 (500 mg), 6 M HCl (2.2 mL), and MeOH (2.5 mL)was refluxed for 3 h. After cooling the mixture to room temperature,the precipitate was filtered off and the filtrate was then concentratedin vacuo. The obtained residue was dissolved in H2O andthe resulting solution was neutralized with 1 M NaOH. The precipitatewas collected in vacuo and then washed with H2O and Et2O togive 18 (131 mg, 33percent) as a pale brown solid. 1H NMR (DMSO-d6) d5.25 (2H, s), 6.96 (1H, s), 7.07 (1H, t, J = 7.5 Hz), 7.26 (2H, t,J = 7.5 Hz), 7.57 (2H, d, J = 7.5 Hz), 10.53 (1H, br s); FAB MS m/e(M+H)+ 160; HRMS (ESI) Calcd for C9H10N3 (M+H)+: 160.0875,found: 160.0871; Anal. Calcd for C9H9N30.3H2O: C, 65.68; H,5.88; N, 25.53. Found: C, 65.81; H, 5.49; N, 25.19.
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 7, p. 2806 - 2822
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3873 - 3881
[3] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 524 - 530
[4] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1410 - 1418
  • 2
  • [ 15764-47-3 ]
  • [ 6775-40-2 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 37, p. 5218 - 5220
  • 3
  • [ 70-11-1 ]
  • [ 6775-40-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3873 - 3881
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 7, p. 2806 - 2822
[3] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1410 - 1418
  • 4
  • [ 113-00-8 ]
  • [ 98-86-2 ]
  • [ 6775-40-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. <B> 19, # 6, p. 526 - 528
  • 5
  • [ 5699-40-1 ]
  • [ 70-11-1 ]
  • [ 6775-40-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 1, p. 524 - 530
[2] Medicinal Chemistry Research, 2017, vol. 26, # 5, p. 1010 - 1021
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