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[ CAS No. 250249-85-5 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 250249-85-5
Chemical Structure| 250249-85-5
Chemical Structure| 250249-85-5
Structure of 250249-85-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 250249-85-5 ]

CAS No. :250249-85-5 MDL No. :MFCD02683201
Formula : C12H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LTVQOFUGXMVESU-SNVBAGLBSA-N
M.W :229.32 Pubchem ID :1514244
Synonyms :

Calculated chemistry of [ 250249-85-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.37
TPSA : 49.77 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.28 mg/ml ; 0.00994 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 1.0 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.52
Solubility : 6.99 mg/ml ; 0.0305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 250249-85-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P273-P301+P310+P330-P305+P351+P338-P337+P313-P391-P405-P501 UN#:2810
Hazard Statements:H301-H320-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 250249-85-5 ]

* 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.

  • Upstream synthesis route of [ 250249-85-5 ]
  • Downstream synthetic route of [ 250249-85-5 ]

[ 250249-85-5 ] Synthesis Path-Upstream   1~26

  • 1
  • [ 351410-32-7 ]
  • [ 250249-85-5 ]
YieldReaction ConditionsOperation in experiment
93% With lithium aluminium tetrahydride In tetrahydrofuran; dichloromethane at 55℃; for 4 h; Inert atmosphere General procedure: To a mixture of 2-((2S)-1-tert-butoxycarbonylpyrrolidin-2-yl)acetic acid (2.0g, 8.7mmol) in anhydrous CH2Cl2 (20mL) lithium aluminum hydride 2.0M in THF (7.23mL, 13.05mmol) was added dropwise and the reaction mixture was heated to 55°C in inert atmosphere (under argon). After stirring for 4h, the reaction mixture was cooled to room temperature, diluted with AcOEt (20mL) and treated with saturated NaHCO3 (3mL). Then the solution was concentrated under reduce pressure. To the residue were added CH2Cl2 (20mL) and the organic layer was washed with water and brine, and then dried over anhydrous Na2SO4, and concentrated under reduced pressure to give intermediate 6 (1.72g, 8.0mmol) as light oil (yield 91.9percent). The same procedure was used for the synthesis of intermediates 7–10.
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 145, p. 790 - 804
  • 2
  • [ 639458-48-3 ]
  • [ 250249-85-5 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 24, p. 9525 - 9527
[2] Tetrahedron Asymmetry, 2004, vol. 15, # 18, p. 2921 - 2925
  • 3
  • [ 24424-99-5 ]
  • [ 1393603-28-5 ]
  • [ 250249-85-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 32, p. 6473 - 6479
  • 4
  • [ 1000806-51-8 ]
  • [ 199942-74-0 ]
  • [ 250249-85-5 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 25, p. 5283 - 5286
  • 5
  • [ 813433-73-7 ]
  • [ 250249-85-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 17, p. 2621 - 2624
  • 6
  • [ 108-55-4 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 7
  • [ 327158-12-3 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 8
  • [ 327158-11-2 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 9
  • [ 327158-15-6 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 10
  • [ 327158-13-4 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 11
  • [ 24424-99-5 ]
  • [ 68419-38-5 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 12
  • [ 893442-85-8 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 13
  • [ 893430-03-0 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 14
  • [ 893430-06-3 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 15
  • [ 893430-01-8 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 16
  • [ 893430-02-9 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 17
  • [ 475995-17-6 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 18
  • [ 118811-03-3 ]
  • [ 250249-85-5 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 24, p. 9525 - 9527
  • 19
  • [ 1484-84-0 ]
  • [ 250249-85-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 32, p. 6473 - 6479
  • 20
  • [ 28697-17-8 ]
  • [ 250249-85-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 17, p. 2621 - 2624
  • 21
  • [ 893430-07-4 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 22
  • [ 893430-09-6 ]
  • [ 250249-85-5 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 8, p. 1589 - 1594
  • 23
  • [ 1000806-51-8 ]
  • [ 250249-85-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 38, p. 7412 - 7417
  • 24
  • [ 639458-46-1 ]
  • [ 250249-85-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 38, p. 7412 - 7417
  • 25
  • [ 108-05-4 ]
  • [ 118811-03-3 ]
  • [ 199942-74-0 ]
  • [ 250249-85-5 ]
  • [ 639458-49-4 ]
  • [ 639458-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 24, p. 9525 - 9527
  • 26
  • [ 250249-85-5 ]
  • [ 787622-24-6 ]
Reference: [1] Patent: EP3418276, 2018, A1,
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