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Product Details of [ 13466-35-8 ]

CAS No. :13466-35-8 MDL No. :MFCD01646109
Formula : C5H4ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :XTYNIPUFKBBALX-UHFFFAOYSA-N
M.W : 129.54 Pubchem ID :582210
Synonyms :

Calculated chemistry of [ 13466-35-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.27
TPSA : 33.12 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.59 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 4.93 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.21 mg/ml ; 0.00938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 13466-35-8 ]

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 [ 13466-35-8 ]

* 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.

  • Downstream synthetic route of [ 13466-35-8 ]

[ 13466-35-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13466-35-8 ]
  • [ 58236-70-7 ]
YieldReaction ConditionsOperation in experiment
With bromine; sodium sulfite; In N-methyl-acetamide; water; EXAMPLE 1 3-Chloro-5-octyl-2-(4-octyloxyphenyl)pyridine 10.5 ml (203.0 mmol) of bromine are added dropwise at 0° C. to 23.9 g (184.5 mmol) of 3-chloro-2-hydroxypyridine in 240 ml of dimethylformamide, and the mixture is stirred at room temperature for 2 hours. 200 ml of water are subsequently added, and 30 g of sodium sulfite in 100 ml of water are added dropwise. After 15 minutes, the mixture is extracted three times with 200 ml of dichloromethane in each case, the combined organic phases are dried over sodium sulfate and filtered, and the filtrate is evaporated to dryness, giving 36.58 g of 5-bromo-3-chloro-2-hydroxypyridine. STR13 m.p.: 168° C. (decomp.)
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