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[ CAS No. 29241-62-1 ] {[proInfo.proName]}

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Chemical Structure| 29241-62-1
Chemical Structure| 29241-62-1
Structure of 29241-62-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29241-62-1 ]

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Product Details of [ 29241-62-1 ]

CAS No. :29241-62-1 MDL No. :MFCD01927098
Formula : C6H3BrClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DXEUARPQHJXMII-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :285433
Synonyms :

Calculated chemistry of [ 29241-62-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.91
TPSA : 50.19 ?2

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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.283 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.459 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.316 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 29241-62-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29241-62-1 ]

* 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 [ 29241-62-1 ]

[ 29241-62-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 17282-03-0 ]
  • [ 29241-62-1 ]
YieldReaction ConditionsOperation in experiment
With potassium permanganate; In water; (a) Preparation of 3-bromo-2-chloro-5-pyridine carboxylic acid 3-Bromo-2-chloro-5-methylpyridine (30 g) in water (650 ml) containing potassium permanganate (60 g) was stirred and heated under reflux for 3 hours. Further potassium permanganate (20 g) was then added and the mixture heated and stirred for another 21/2 hours. The mixture was steam-distilled to remove unchanged starting material, and then filtered while hot. The residue was washed with hot water. The filtrate and washings were cooled and acidified with concentrated hydrochloric acid. The solid which separated was extracted with ether. The ether extract was dried and evaporated to give 3-bromo-2-chloropyridine-5-carboxylic acid.
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