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[ CAS No. 1006037-03-1 ] {[proInfo.proName]}

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Chemical Structure| 1006037-03-1
Chemical Structure| 1006037-03-1
Structure of 1006037-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1006037-03-1 ]

CAS No. :1006037-03-1 MDL No. :MFCD11616340
Formula : C11H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JUMQWXLIAYMPHT-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :45140209
Synonyms :

Calculated chemistry of [ 1006037-03-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.78
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.47 mg/ml ; 0.00767 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.08 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.222 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 1006037-03-1 ]

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

Application In Synthesis of [ 1006037-03-1 ]

* 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 [ 1006037-03-1 ]
  • Downstream synthetic route of [ 1006037-03-1 ]

[ 1006037-03-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1006037-03-1 ]
  • [ 1014645-87-4 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride In diethyl ether; ethyl acetate Step 2:To a solution of ER-886774-00 (1.63 g, 0.0085 mol) in ethyl acetate (10 mL) was added 2.0 M of hydrogen chloride in Ether (6.0 mL, 0.012 mol). After stirring for several minutes, the reaction mixture was concentrated to give the title compound (quantitative yield) as pale brown solid.
68.7 g With hydrogenchloride In ethyl acetate at 20℃; for 2 h; To a cooled solution of methyl 4-(1-aminocyclopropyl)benzoate (D6) (100 g, 524 mmol) in ethyl acetate (500 ml) 4N HCl (g)/ethyl acetate solution (300 ml) was added and the resulting mixture was stirred at room temperature for 2 hours. Evaporated the solvent, the residue was recrystallized with petroleum ether/EtOAc to afford the title compound (D7) (68.7 g) as a white solid.
Reference: [1] Patent: WO2012/39972, 2012, A1, . Location in patent: Page/Page column 39
[2] Journal of Organic Chemistry, 2010, vol. 75, # 12, p. 4078 - 4085
[3] Patent: WO2012/76063, 2012, A1, . Location in patent: Page/Page column 39
[4] Patent: US2013/261100, 2013, A1, . Location in patent: Paragraph 0273-0274; 02796
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