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[ CAS No. 1040377-07-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1040377-07-8
Chemical Structure| 1040377-07-8
Chemical Structure| 1040377-07-8
Structure of 1040377-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1040377-07-8 ]

CAS No. :1040377-07-8 MDL No. :MFCD18366437
Formula : C7H9BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :DUCXLVIAUPCYIC-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :59231683
Synonyms :

Calculated chemistry of [ 1040377-07-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.58
TPSA : 27.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.12 mg/ml ; 0.00976 mol/l
Class : Soluble
Log S (Ali) : -1.03
Solubility : 20.1 mg/ml ; 0.0928 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 2.81 mg/ml ; 0.0129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 1040377-07-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1040377-07-8 ]

* 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 [ 1040377-07-8 ]
  • Downstream synthetic route of [ 1040377-07-8 ]

[ 1040377-07-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1040377-07-8 ]
  • [ 73183-34-3 ]
  • [ 1029715-63-6 ]
YieldReaction ConditionsOperation in experiment
65.6%
Stage #1: With potassium acetate In N,N-dimethyl-formamide for 0.166667 h;
Stage #2: at 80℃;
To a solution of 21c (0.79g, 3.64mmol) and bis(pinacolato)diboron (1.1 Ig, 4.37mmol) in DMF (2OmL), was added KOAc (1.07g, 10.92mmol). The mixture was 25 degassed with N2 and stirred for lOmin, then was added Pd(dppf)Cl2 (89mg, 0.109mmol). The resulting mixture was degassed with N2 and stirred at 800C overnight. After the reaction was complete, DMF was evaporated and the residue was purified by column chromatography (EA:PE=1 : 10) to afford 21d (0.63g, 65.6percent yield).
Reference: [1] Patent: WO2008/88881, 2008, A1, . Location in patent: Page/Page column 46
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