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[ CAS No. 135-67-1 ] {[proInfo.proName]}

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Chemical Structure| 135-67-1
Chemical Structure| 135-67-1
Structure of 135-67-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 135-67-1 ]

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Product Details of [ 135-67-1 ]

CAS No. :135-67-1 MDL No. :MFCD00005014
Formula : C12H9NO Boiling Point : -
Linear Structure Formula :C6H4(O)(NH)C6H4 InChI Key :TZMSYXZUNZXBOL-UHFFFAOYSA-N
M.W : 183.21 Pubchem ID :67278
Synonyms :
Chemical Name :10H-Phenoxazine

Calculated chemistry of [ 135-67-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.99
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0169 mg/ml ; 0.0000921 mol/l
Class : Moderately soluble
Log S (Ali) : -3.99
Solubility : 0.0186 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00366 mg/ml ; 0.00002 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 135-67-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 135-67-1 ]

* 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 [ 135-67-1 ]

[ 135-67-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 135-67-1 ]
  • [ 4181-20-8 ]
  • 4,4',4''-Tri(N-phenoxazinyl)triphenylamine [ No CAS ]
  • 2
  • [ 38240-21-0 ]
  • [ 135-67-1 ]
  • [ 23351-91-9 ]
  • C30H17N5OS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% Except that 3-aminopyridine-2-thiol was used instead of 2-amino-4-hydroxypyridine, and 5-bromoisophthalate replaced by 2,2'-dibromo-4,4'-dicarboxy biphenyl, other synthesis process with Example 22. Purified by silica gel column chromatography to give a solid Compound 12 (9.0g, 21percent yield).
  • 3
  • [ 135-67-1 ]
  • [ 3029-64-9 ]
  • C41H24N6O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.3% 6.37 g (35 mmol) of phenoxazine was added to a 250 ml three-necked flask, and 100 ml of N,N-dimethylformamide was added as a reaction solvent, and the mixture was stirred on a magnetic stirrer for 10 min under ice bath. 0.72 g (30 mmol) of NaH was added portionwise to the reaction flask and stirring was continued for 1 h.Dissolve 2.07 g (10 mmol) of <strong>[3029-64-9]2,4,6-trichloro-5-cyanopyrimidine</strong> in 40 mlThe N,N-dimethylformamide solution was added dropwise to the reaction system, and after the addition was completed, the reaction was carried out at room temperature for 24 hours. After the reaction was completed, the reaction solution was poured into 200 ml of 10percent diluted hydrochloric acid, and the mixture was filtered under reduced pressure, washed with water and dried, and the crude product was obtained from petroleum ether and dichloromethane (PE: DCM=10: 1) Pass the column for the mobile phase. 3.91 g of a white solid powder was obtained in a yield of 60.3percent.
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