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[ CAS No. 67868-63-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67868-63-7
Chemical Structure| 67868-63-7
Chemical Structure| 67868-63-7
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Product Details of [ 67868-63-7 ]

CAS No. :67868-63-7 MDL No. :MFCD11035761
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXHYHSHSEXIDFE-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :12934646
Synonyms :

Calculated chemistry of [ 67868-63-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.06
TPSA : 40.54 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.97 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.71 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.21 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 67868-63-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 67868-63-7 ]

* 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 [ 67868-63-7 ]

[ 67868-63-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 50-00-0 ]
  • [ 97-51-8 ]
  • [ 67868-63-7 ]
YieldReaction ConditionsOperation in experiment
78% With palladium 10% on activated carbon; hydrogen In ethanol; water at 20℃; for 24h; Inert atmosphere;
74% With hydrogen In ethanol; water at 20℃; for 42h; Inert atmosphere;
62% With palladium 10% on activated carbon; hydrogen In water at 20℃; 2.5 Example 5: Synthesis of 5-dimethylamino-2-hydroxy-benzaldehyde (6) To a solution of 2-hydroxy-5-nitrobenzaldehyde (1 equivalent) in ethanol (30 V) was added aqueous formaldehyde (37%, 10V) and palladium carbon (10% w/w). Stir under a hydrogen balloon at room temperature overnight. TLC showed that the reaction was not complete, and then aqueous formaldehyde (37%, 6V) was added, and the hydrogen balloon was stirred at room temperature overnight. The mixture was filtered through Celite, and the filtrate was acidified with 1M hydrochloric acid (15V) and dried. The residue was neutralized with aq. aq. The combined organic extracts were dried over sodium sulfate, filtered and dried, and then purified Red oil (yield 62%)
With hydrogen In ethanol Ambient temperature;

  • 2
  • [ 67868-63-7 ]
  • [ 29968-78-3 ]
  • 4-Dimethylamino-2-[(E)-2-(4-nitro-phenyl)-ethylimino]-methyl}-phenol [ No CAS ]
  • 3
  • [ 67868-63-7 ]
  • [ 22525-43-5 ]
  • C25H27N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid In ethanol at 20℃; for 4h;
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