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[ CAS No. 137266-85-4 ]

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 137266-85-4
Chemical Structure| 137266-85-4
Structure of 137266-85-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137266-85-4 ]

CAS No. :137266-85-4 MDL No. :MFCD16660804
Formula : C14H18ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HOHVYELQJJOFTN-UHFFFAOYSA-N
M.W :267.75 g/mol Pubchem ID :59526760
Synonyms :

Calculated chemistry of [ 137266-85-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.58
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.513 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 1.01 mg/ml ; 0.00377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.00928 mg/ml ; 0.0000347 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.93

Safety of [ 137266-85-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 137266-85-4 ]

* 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.

  • Downstream synthetic route of [ 137266-85-4 ]

[ 137266-85-4 ] Synthesis Path-Downstream   1~54

  • 1
  • [ 141-52-6 ]
  • [ 137266-59-2 ]
  • [ 137266-85-4 ]
YieldReaction ConditionsOperation in experiment
In ethanol; for 20h;Heating / reflux; A solution of sodium ethoxide (21 % wt. in ethanol, 66.3 ml_, 205.0 mmol) in ethanol (70 ml_) was added to a solution of the compound described in Preparation 2 (50.4 g, 195.0 mmol) in ethanol (210 ml_) at 0C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 ml_) and dichloromethane (300 ml_). The aqueous layer was re-extracted with dichloromethane (100 ml_) and the combined organic solution was then dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 ml_) was treated with a solution of hydrogen chloride in diethyl ether (1 M, 250 ml_) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g.1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+
  • 2
  • [ 64-17-5 ]
  • [ 137266-59-2 ]
  • [ 137266-85-4 ]
  • 3
  • [ 137266-85-4 ]
  • [ 960079-48-5 ]
  • 4
  • [ 137266-85-4 ]
  • [ 106014-95-3 ]
  • 5
  • [ 137266-85-4 ]
  • C12H16ClNO [ No CAS ]
  • 9
  • [ 137266-85-4 ]
  • 1-benzyl-3-chloromethylazetidine-3-carboxylic acid phenylamide [ No CAS ]
  • 10
  • [ 137266-85-4 ]
  • C19H20ClFN2O [ No CAS ]
  • 11
  • [ 137266-85-4 ]
  • C18H18ClFN2O [ No CAS ]
  • 12
  • [ 137266-85-4 ]
  • C20H23ClN2O [ No CAS ]
  • 13
  • [ 137266-85-4 ]
  • C19H21ClN2O2 [ No CAS ]
  • 14
  • [ 137266-85-4 ]
  • C19H30ClN3O [ No CAS ]
  • 15
  • [ 137266-85-4 ]
  • C20H23ClN2O2 [ No CAS ]
  • 16
  • [ 137266-85-4 ]
  • [ 960079-40-7 ]
  • 17
  • [ 137266-85-4 ]
  • C19H19FN2O [ No CAS ]
  • 18
  • [ 137266-85-4 ]
  • C18H17FN2O [ No CAS ]
  • 19
  • [ 137266-85-4 ]
  • C20H22N2O [ No CAS ]
  • 20
  • [ 137266-85-4 ]
  • C19H20N2O2 [ No CAS ]
  • 21
  • [ 137266-85-4 ]
  • C19H29N3O [ No CAS ]
  • 22
  • [ 137266-85-4 ]
  • C20H22N2O2 [ No CAS ]
  • 23
  • [ 137266-85-4 ]
  • 2-phenyl-2,6-diazaspiro[3.3]heptan-1-one [ No CAS ]
  • 24
  • [ 137266-85-4 ]
  • 2-benzyl-6-phenyl-2,6-diazaspiro[3.3]heptane [ No CAS ]
  • 25
  • [ 137266-85-4 ]
  • C12H13Cl2NO*HCl [ No CAS ]
  • 26
  • [ 137266-85-4 ]
  • [ 959853-27-1 ]
  • 27
  • [ 137266-85-4 ]
  • [ 959853-28-2 ]
  • 28
  • [ 137266-85-4 ]
  • C19H22N2O [ No CAS ]
  • 29
  • [ 137266-85-4 ]
  • C18H19FN2 [ No CAS ]
  • 30
  • [ 137266-85-4 ]
  • C19H20ClFN2 [ No CAS ]
  • 31
  • [ 137266-85-4 ]
  • C20H23ClN2O [ No CAS ]
  • 32
  • [ 137266-85-4 ]
  • C21H25ClN2O2 [ No CAS ]
  • 33
  • [ 137266-85-4 ]
  • C20H23ClN2O [ No CAS ]
  • 34
  • [ 137266-85-4 ]
  • C27H29ClN2 [ No CAS ]
  • 35
  • [ 137266-85-4 ]
  • [ 959853-32-8 ]
  • 36
  • [ 137266-85-4 ]
  • [ 959853-33-9 ]
  • 37
  • [ 137266-85-4 ]
  • [ 959853-34-0 ]
  • 38
  • [ 137266-85-4 ]
  • [ 959853-35-1 ]
  • 39
  • [ 137266-85-4 ]
  • [ 959853-36-2 ]
  • 40
  • [ 137266-85-4 ]
  • 2-benzyl-6-(4-fluorobenzyl)-2,6-diazaspiro[3.3]heptane [ No CAS ]
  • 41
  • [ 137266-85-4 ]
  • C20H24N2O [ No CAS ]
  • 42
  • [ 137266-85-4 ]
  • C21H26N2O2 [ No CAS ]
  • 43
  • [ 137266-85-4 ]
  • C20H24N2O [ No CAS ]
  • 44
  • [ 137266-85-4 ]
  • C27H30N2 [ No CAS ]
  • 45
  • [ 137266-85-4 ]
  • [ 959853-25-9 ]
  • 46
  • [ 137266-85-4 ]
  • C18H19ClN2 [ No CAS ]
  • 47
  • [ 137266-85-4 ]
  • C19H21ClN2O [ No CAS ]
  • 48
  • [ 137266-85-4 ]
  • C18H18ClFN2 [ No CAS ]
  • 49
  • [ 137266-85-4 ]
  • [ 959853-26-0 ]
  • 50
  • [ 137266-85-4 ]
  • [ 26096-30-0 ]
  • 51
  • [ 115-77-5 ]
  • [ 137266-85-4 ]
  • 52
  • [ 813-99-0 ]
  • [ 137266-85-4 ]
  • 53
  • [ 64-17-5 ]
  • [ 141-52-6 ]
  • [ 137266-59-2 ]
  • [ 137266-85-4 ]
YieldReaction ConditionsOperation in experiment
for 20h;Heating / reflux; Preparation 3 Ethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate hydrochloride A solution of sodium ethoxide (21% wt. in ethanol, 66.3 mL, 205.0 mmol) in ethanol (70 mL) was added to a solution of 1-benzyl-3,3-bis(chloromethyl)azetidin-2-one (50.4 g, 195.0 mmol) (Preparation 2) in ethanol (210 mL) at 0 C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 mL) and dichloromethane (300 mL). The aqueous layer was re-extracted with dichloromethane (100 mL) and the combined organic solution was dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 mL) was treated with a solution of hydrogen chloride in diethyl ether (1M, 250 mL) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g. 1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+
  • 54
  • [ 137266-85-4 ]
  • [ 1078166-34-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In diethyl ether; dichloromethane; Preparation 3 Ethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate hydrochloride A solution of sodium ethoxide (21% wt. in ethanol, 66.3 mL, 205.0 mmol) in ethanol (70 mL) was added to a solution of 1-benzyl-3,3-bis(chloromethyl)azetidin-2-one (50.4 g, 195.0 mmol) (Preparation 2) in ethanol (210 mL) at 0 C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 mL) and dichloromethane (300 mL). The aqueous layer was re-extracted with dichloromethane (100 mL) and the combined organic solution was dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 mL) was treated with a solution of hydrogen chloride in diethyl ether (1M, 250 mL) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g. 1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+
With hydrogenchloride; In diethyl ether; dichloromethane; A solution of sodium ethoxide (21 % wt. in ethanol, 66.3 ml_, 205.0 mmol) in ethanol (70 ml_) was added to a solution of the compound described in Preparation 2 (50.4 g, 195.0 mmol) in ethanol (210 ml_) at 0C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 ml_) and dichloromethane (300 ml_). The aqueous layer was re-extracted with dichloromethane (100 ml_) and the combined organic solution was then dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 ml_) was treated with a solution of hydrogen chloride in diethyl ether (1 M, 250 ml_) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g.1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+
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