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[ CAS No. 336191-17-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 336191-17-4
Chemical Structure| 336191-17-4
Chemical Structure| 336191-17-4
Structure of 336191-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 336191-17-4 ]

CAS No. :336191-17-4 MDL No. :MFCD06739056
Formula : C13H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NFNCPNAVNRBDOU-UHFFFAOYSA-N
M.W : 240.34 Pubchem ID :34178604
Synonyms :

Calculated chemistry of [ 336191-17-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.36
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 2.26 mg/ml ; 0.0094 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 3.04 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.38
Solubility : 1.0 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 336191-17-4 ]

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 [ 336191-17-4 ]

* 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 [ 336191-17-4 ]
  • Downstream synthetic route of [ 336191-17-4 ]

[ 336191-17-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 929301-98-4 ]
  • [ 336191-17-4 ]
YieldReaction ConditionsOperation in experiment
57% With hydrogen In methanol at 20℃; Preparation of compound 6Compound 5 (30 g, 0.08 mol) in MeOH (100 mL) was hydrogenated at the exist of 20percent Pd(OH)2/C (5 g) under 76 cmHg of H2 at room temperature until the reaction was complete. The mixture was filtered and the filtrate was concentrated. The residue was subjected to chromatography to give compound 6 (11 g, 57percent). 1H NMR (DMSO, HCl salt) δ: 8.88 (br, 2 H), 3.28 - 3.23 (m, 2 H), 3.10 (d, 2 H), 2.99 (tar, 2 H), 1.68 - 1.61 (m, 2 H), 1.63 - 1.59 (m, 4 H), 1.36 (9 H).
Reference: [1] Patent: WO2007/30061, 2007, A1, . Location in patent: Page/Page column 88; 89
  • 2
  • [ 336191-16-3 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
[2] Patent: US2008/247964, 2008, A1, . Location in patent: Page/Page column 35
[3] Patent: WO2004/69256, 2004, A1, . Location in patent: Page/Page column 42
[4] Patent: WO2007/140383, 2007, A2, . Location in patent: Page/Page column 55
  • 3
  • [ 336191-15-2 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
[2] Patent: WO2007/140383, 2007, A2,
  • 4
  • [ 34702-66-4 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 5
  • [ 3612-20-2 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 6
  • [ 1463-52-1 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 7
  • [ 40117-92-8 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 8
  • [ 86945-27-9 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 9
  • [ 336191-14-1 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 10
  • [ 336191-13-0 ]
  • [ 336191-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 7, p. 1103 - 1107
  • 11
  • [ 24424-99-5 ]
  • [ 336191-17-4 ]
Reference: [1] Patent: WO2007/140383, 2007, A2,
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