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[ CAS No. 305329-97-9 ] {[proInfo.proName]}

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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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 305329-97-9
Chemical Structure| 305329-97-9
Chemical Structure| 305329-97-9
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Product Details of [ 305329-97-9 ]

CAS No. :305329-97-9 MDL No. :MFCD06410515
Formula : C10H18BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NQNGQGISAMHLST-UHFFFAOYSA-N
M.W : 264.16 Pubchem ID :24730280
Synonyms :

Calculated chemistry of [ 305329-97-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.46
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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.609 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.804 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.47 mg/ml ; 0.00557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.13

Safety of [ 305329-97-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:1760
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 305329-97-9 ]

* 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 [ 305329-97-9 ]
  • Downstream synthetic route of [ 305329-97-9 ]

[ 305329-97-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 114214-69-6 ]
  • [ 305329-97-9 ]
YieldReaction ConditionsOperation in experiment
55% With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; To a solution of 1 ,1 -dimethylethyl 3-(hydroxymethyl)-1 - pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml_) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 mL of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The <n="54"/>mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+.
55% With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; To a solution of 1 ,1-dimethylethyl 3-(hydroxymethyl)-1-pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml.) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 ml. of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+.
Reference: [1] Patent: WO2007/58850, 2007, A2, . Location in patent: Page/Page column 52-53
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 18, p. 5663 - 5679
[3] Patent: WO2008/121685, 2008, A1, . Location in patent: Page/Page column 46
[4] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
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Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
  • 3
  • [ 5731-17-9 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
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  • [ 5733-86-8 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
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  • [ 85310-69-6 ]
  • [ 305329-97-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1151 - 1175
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