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[ CAS No. 538-09-0 ] {[proInfo.proName]}

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Chemical Structure| 538-09-0
Chemical Structure| 538-09-0
Structure of 538-09-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 538-09-0 ]

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Product Details of [ 538-09-0 ]

CAS No. :538-09-0 MDL No. :MFCD00047140
Formula : C7H13NO Boiling Point : -
Linear Structure Formula :(CH2)4CHOHCHCHNH InChI Key :-
M.W : 127.18 Pubchem ID :-
Synonyms :
Nortropenol
Chemical Name :(3-endo)-8-Azabicyclo[3.2.1]octan-3-ol

Calculated chemistry of [ 538-09-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.41
TPSA : 32.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.81
Solubility : 19.6 mg/ml ; 0.154 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 37.6 mg/ml ; 0.295 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 34.8 mg/ml ; 0.274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 538-09-0 ]

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 [ 538-09-0 ]

* 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.

  • Downstream synthetic route of [ 538-09-0 ]

[ 538-09-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 67515-59-7 ]
  • [ 538-09-0 ]
  • 4-(3-endo-hydroxy-8-azabicyclo[3.2.1]oct-8-yl)-3-trifluoromethylbenzo-nitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With pyridine; at 110℃; for 20h; Example 25 4-(3-endo-hydroxy-8-azabicyclo[3.2.1]oct-8-yl)-3-trifluoromethylbenzo-nitrile (196MBT10-B) Nortropine (269 mg, 2.12 mmol) and <strong>[67515-59-7]4-fluoro-3-(trifluoromethyl)benzonitrile</strong> (100 mg, 0.529 mmol) were dissolved in pyridine (2 mL). The mixture was heated to 110 C. in a sealed flask for 20 hours and then concentrated. The residue was dissolved in 2 M HCl (20 mL) and extracted with dichloromethane (2×20 mL). The combined organic phases were dried over Na2SO4, filtered and evaporated, and the resulting oil was purified by preparative TLC (eluting with dichloromethane) to afford 55 mg (35%) of the title compound as a colorless solid. LCMS m/z 297 [M+H]+. 1H-NMR (CDCl3) delta 7.80-6.85 (m, 3H), 4.15-4.00 (m, 3H), 2.33-2.10 (m, 4H), 2.00-1.84 (m, 2H), 1.82-1.70 (m, 2H), 1.39 (s, 1H).
  • 2
  • [ 796600-15-2 ]
  • [ 538-09-0 ]
  • 2-chloro-4-(3-endo-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile, hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% Example 4 2-Chloro-4-(3-endo-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile, hydrochloride (165RL90) <strong>[796600-15-2]2-Chloro-4-fluoro-3-methylbenzonitrile</strong> (165RL87a, 55 mg, 0.32 mmol) and nortropine (165 mg, 1.29 mmol) was dissolved in pyridine (2 mL) and the mixture irradiated at 220 C. for 2 hours in a microwave oven. Dichloromethane (50 mL) was added and the mixture washed with hydrochloric acid (0.4 M, 2×30 mL) followed by sat. sodium hydrogen carbonate (20 mL). The organic layer was dried over sodium sulfate, filtered and evaporated. The product was further purified by column chromatography using dichloromethane to give the title compound (16.2 mg, 18%). Rf=0.45 (CH2Cl2). LC/MS m/z 277 [M+H]+. 1H-NMR (CDCl3, 300 MHz) delta 7.37 (d, 1H, J=8.6, Ar-H), 6.78 (d, 1H, J=8.6, Ar-H), 4.20 (m, 1H, Tr-H), 3.80 (m, 2H, Tr-H), 2.37 (s, 3H, Ar-CH3), 2.32-2.22 (m, 4H, Tr-H), 1.98-1,81 (m, 4H, Tr-H).
  • 3
  • [ 796600-15-2 ]
  • [ 538-09-0 ]
  • 2-chloro-4-(3-endo-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile [ No CAS ]
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