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[ CAS No. 89381-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 89381-13-5
Chemical Structure| 89381-13-5
Structure of 89381-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89381-13-5 ]

CAS No. :89381-13-5 MDL No. :MFCD00100903
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :JFFOUICIRBXFRC-UHFFFAOYSA-N
M.W : 101.15 Pubchem ID :143443
Synonyms :

Calculated chemistry of [ 89381-13-5 ]

Physicochemical Properties

Num. heavy atoms : 7
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 : 27.9
TPSA : 46.25 Ų

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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.42
Log Po/w (WLOGP) : -0.14
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 63.5 mg/ml ; 0.627 mol/l
Class : Very soluble
Log S (Ali) : -0.09
Solubility : 82.9 mg/ml ; 0.819 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.2
Solubility : 162.0 mg/ml ; 1.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 89381-13-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P271-P272-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3082
Hazard Statements:H302-H314-H317-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 89381-13-5 ]

* 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 [ 89381-13-5 ]

[ 89381-13-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 89381-13-5 ]
  • [ 105-58-8 ]
  • [ 114364-42-0 ]
YieldReaction ConditionsOperation in experiment
98.8 %Chromat. With 1,3-dichlorotetrabutyldistannoxane at 80℃; for 1h;
  • 2
  • [ 24424-99-5 ]
  • [ 89381-13-5 ]
  • [ 945652-35-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 0 - 25℃; for 5.08333h; Inert atmosphere; Step 1. Into a 50 mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed a solution of 2-aminocyclopentan-l -ol (1.0 g, 9.9 mmol) and TEA (4.0 g, 40 mmol) in dichloromethane (25 mL). The resulting solution was stirred for 5 min at 0 °C. This was followed by the addition of di-tert-butyl dicarbonate (2374.4 mg, 10.88 mmol) dropwise with stirring at 0° C. The resulting solution was allowed to stir for an additional 5 h at 25 °C, then washed with 2x100 mL of water, dried over Na2SC>4, filtered and concentrated under reduced pressure. This resulted in tert-butyl N-(2-hydroxycyclopentyl)carbamate as a solid. MS [M+H]+ 202.
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