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[ CAS No. 939793-16-5 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 939793-16-5
Chemical Structure| 939793-16-5
Structure of 939793-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 939793-16-5 ]

CAS No. :939793-16-5 MDL No. :MFCD08752478
Formula : C9H16BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QJTKPXFJOXKUEY-UHFFFAOYSA-N
M.W : 250.13 Pubchem ID :42614217
Synonyms :

Calculated chemistry of [ 939793-16-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.66
TPSA : 29.54 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.797 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.2 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 3.52 mg/ml ; 0.0141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.09

Safety of [ 939793-16-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H318-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 939793-16-5 ]

* 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 [ 939793-16-5 ]
  • Downstream synthetic route of [ 939793-16-5 ]

[ 939793-16-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 83220-73-9 ]
  • [ 939793-16-5 ]
YieldReaction ConditionsOperation in experiment
80% With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 20℃; To a solution of (RS) l-tert-butoxycarbonyl-3-pyrrolidinol (Prepn. 3) (3.00 g) in THF (90 mL), triphenylphosphine (12.4 g) was added, then a solution of CBr4 (15.7 g) in THF (90 mL) was dropped and the mixture stirred overnight at room temperature. The organic solvent was evaporated and the residue was extracted with EtOAc (4 x50 mL). The combined organic extracts were washed with H2O, dried over Na2SO4 and evaporated to dryness. The residue was purified by flash chromatography (SiO2, cyclohexane/EtOAc 80/20) to give (RS) 1-tert- butoxycarbonyl-3-bromopyrrolidine in 80percent yield as yellow oil. 1H-NMR (300 MHz, DMSO-de, ppm from TMS): δ 4.85 (IH, m), 3.70-3.59 (IH, m), 3.55-2.10 (5H, m), 1.35 (9H, s).
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 24, p. 7520 - 7523
[2] Patent: WO2007/118830, 2007, A1, . Location in patent: Page/Page column 139
[3] Patent: WO2010/51245, 2010, A1, . Location in patent: Page/Page column 38
[4] Patent: WO2010/77624, 2010, A1, . Location in patent: Page/Page column 37
[5] Journal of Medicinal Chemistry, 2017, vol. 60, # 13, p. 5613 - 5637
  • 2
  • [ 24424-99-5 ]
  • [ 939793-16-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 13, p. 5613 - 5637
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