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[ CAS No. 180160-97-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 180160-97-8
Chemical Structure| 180160-97-8
Chemical Structure| 180160-97-8
Structure of 180160-97-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 180160-97-8 ]

CAS No. :180160-97-8 MDL No. :MFCD16876099
Formula : C13H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :SKFZSJIOAVSXCU-UHFFFAOYSA-N
M.W : 203.28 Pubchem ID :15187050
Synonyms :

Calculated chemistry of [ 180160-97-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.87
TPSA : 21.26 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.9 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 5.41 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0153 mg/ml ; 0.0000755 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 180160-97-8 ]

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 [ 180160-97-8 ]

* 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 [ 180160-97-8 ]
  • Downstream synthetic route of [ 180160-97-8 ]

[ 180160-97-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 909034-76-0 ]
  • [ 180160-97-8 ]
YieldReaction ConditionsOperation in experiment
64%
Stage #1: With trifluoroacetic acid In dichloromethane at 20℃; for 1 h;
Stage #2: With sodium carbonate In dichloromethane; water
Preparation 10: 3.4-Dihvdrospirorisochromene-1,4'-piperidine1Trifluoroacetic acid (15ml_) was added to a solution of the compound from preparation 7 (3.3g, 10.87mmol) in dichloromethane (15mL) and the reaction stirred at room temperature for 2 hours. The mixture was concentrated under reduced pressure, the residue re-dissolved in dichloromethane and basified to pH 8 using aqueous sodium carbonate solution. The layers were separated, the organic phase washed consecutively with water, sodium bicarbonate solution and brine, then dried over Na2SO4 and evaporated under reduced pressure. The residue was triturated with ether to afford the title compound as a solid, 1.35g, 64percent.1HNMR (DMSOd6, 400MHz) δ: 1.88 (m, 2H), 2.09 (m, 2H), 2.77 (t, 2H), 3.02 (m, 2H), 3.15 (m, 2H), 3.90 (t, 2H), 7.10-7.28 (m, 4H). LRMS : m/z APCI+ 204 [MH]+
Reference: [1] Patent: WO2006/92731, 2006, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 173944-51-9 ]
  • [ 180160-97-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 242 - 254
  • 3
  • [ 1074-16-4 ]
  • [ 180160-97-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 242 - 254
  • 4
  • [ 29976-53-2 ]
  • [ 180160-97-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 242 - 254
  • 5
  • [ 173943-92-5 ]
  • [ 180160-97-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 242 - 254
  • 6
  • [ 76360-25-3 ]
  • [ 180160-97-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 4034 - 4049
  • 7
  • [ 32161-06-1 ]
  • [ 180160-97-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 4034 - 4049
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