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[ CAS No. 1416438-38-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1416438-38-4
Chemical Structure| 1416438-38-4
Chemical Structure| 1416438-38-4
Structure of 1416438-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416438-38-4 ]

CAS No. :1416438-38-4 MDL No. :MFCD22690582
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZWDNTOJIDPGGDV-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :23159764
Synonyms :

Calculated chemistry of [ 1416438-38-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0578 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.253 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1416438-38-4 ]

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 [ 1416438-38-4 ]

* 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.

  • Downstream synthetic route of [ 1416438-38-4 ]

[ 1416438-38-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ CAS Unavailable ]
  • [ 1416438-38-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide; sodium nitrite In water at 0℃; for 1h; 10.B Stage B: 3-bromo-5-methoxyquinoline To a solution of 3-(tert-butoxycarbonylamino)-5-methoxyquinoline (2.74 g, 10 mmol) in aqueous 48% HBr (40 mL), NaNO2 (2.1 g, 30 mmol) in water (20 mL) is added at 00C. The reaction mixture is stirred 1 hour. The reaction mixture is extrated with CH2Cl2 (3 x 30 mL).After drying over MgSO4, dichloromethane is evaporated affording the title compound.
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