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[ CAS No. 1420859-80-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1420859-80-8
Chemical Structure| 1420859-80-8
Chemical Structure| 1420859-80-8
Structure of 1420859-80-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1420859-80-8 ]

CAS No. :1420859-80-8 MDL No. :MFCD24382790
Formula : C10H18BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IMCAWEYWTGJUEH-UHFFFAOYSA-N
M.W : 264.16 Pubchem ID :71629211
Synonyms :

Calculated chemistry of [ 1420859-80-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 5
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) : 3.06
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.708 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.804 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 1.1 mg/ml ; 0.00418 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.46

Safety of [ 1420859-80-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1420859-80-8 ]

* 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 [ 1420859-80-8 ]
  • Downstream synthetic route of [ 1420859-80-8 ]

[ 1420859-80-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 152537-03-6 ]
  • [ 1420859-80-8 ]
YieldReaction ConditionsOperation in experiment
69.4% With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; To a solution of tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate (6.1 g,30.3 mmol) was added a solution of CBr4 (19.8 g, 60.6 mmol) in DCM (100 mL) was addedPh3P (15.7 g, 60.6 mmol) at 0°C. The resulting mixture was stirred at room temperature overnight. The mixture was concentrated and the residue was purified by silica gel column chromatography (petroleum ether: EtOAc =100: ito 1: 1) to give tert-butyl 3-(2- bromoethyl)azetidine-1-carboxylate (5.5 g, 69.4percent yield) as a colorless oil. LC-MS m/z: 208[M+H-56j.
Reference: [1] Patent: WO2017/27684, 2017, A1, . Location in patent: Paragraph 00255
  • 2
  • [ 183062-96-6 ]
  • [ 1420859-80-8 ]
Reference: [1] Patent: WO2017/27684, 2017, A1,
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