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[ CAS No. 25297-52-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 25297-52-3
Chemical Structure| 25297-52-3
Chemical Structure| 25297-52-3
Structure of 25297-52-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25297-52-3 ]

CAS No. :25297-52-3 MDL No. :MFCD16610595
Formula : C7H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VZSDUELFJLOABU-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :57906710
Synonyms :

Calculated chemistry of [ 25297-52-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.71
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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.275 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.406 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.114 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 25297-52-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25297-52-3 ]

* 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 [ 25297-52-3 ]
  • Downstream synthetic route of [ 25297-52-3 ]

[ 25297-52-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 39621-00-6 ]
  • [ 25297-52-3 ]
YieldReaction ConditionsOperation in experiment
61%
Stage #2: for 48 h; Reflux
Reference Example 53; 2-chloro-6-methoxy-4-methyl-pyridine; A solution of 2,6-dichloro-4-methyl-pyridine (250 mg, 1.5 mmol) in methanol (2 mL) was added to a solution of sodium methoxide (prepared from sodium (71 mg, 3.0 mmol) and anhydrous methanol (20 mL)) and heated at reflux for 48 h. The solvent was evaporated and the residue partitioned between water and dichloromethane. The organic layer was separated, washed with water, brine, dried over anhydrous sodium sulfate and concentrated to afford 2-chloro-6-methoxy-4-methyl-pyridine (150 mg, 61percent) as a pale orange oily liquid.
Reference: [1] Inorganic Chemistry, 2017, vol. 56, # 13, p. 7519 - 7532
[2] Patent: US2011/9390, 2011, A1, . Location in patent: Page/Page column 19-20
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