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[ CAS No. 84902-24-9 ] {[proInfo.proName]}

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Chemical Structure| 84902-24-9
Chemical Structure| 84902-24-9
Structure of 84902-24-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84902-24-9 ]

CAS No. :84902-24-9 MDL No. :MFCD18389804
Formula : C8H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :ONXVKRQZYPIRQJ-UHFFFAOYSA-N
M.W : 135.16 Pubchem ID :14085176
Synonyms :

Calculated chemistry of [ 84902-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.2
TPSA : 43.09 ?2

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.13 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 0.986 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.615 mg/ml ; 0.00455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 84902-24-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84902-24-9 ]

* 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 [ 84902-24-9 ]

[ 84902-24-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 57772-50-6 ]
  • [ 84902-24-9 ]
YieldReaction ConditionsOperation in experiment
87% With manganese(IV) oxide; In dichloromethane; at 20℃; for 23h;Inert atmosphere; General procedure: To a solution of 1a (1.2 g, 7.61 mmol) in CH2Cl2 (20 mL) was added MnO2 (2.6 g, 30.1 mmol) and stirred at rt under an Ar atmosphere. After 23 h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0 g, 85%) as a yellow needle crystal.
With manganese(IV) oxide; In dichloromethane; at 20℃; for 18h; General procedure: To a solution of 2-aminobenzyl alcohol (1.0 mmol, 1.00 equiv) and MnO2 (3.0 equiv.) in dry CH2Cl2 (20 mL) were stirred for 18 h at room temperature. The completion of reaction was monitored by TLC analysis. After the completion of reaction solvent was evaporated under reduced pressure at 40C and taken up for next step without any purification. 50 mL of methanol was added to same round bottom flask and corresponding aryl amines (1.0 equiv.), isocyanides (1.0 equiv.) and pTSA (15 mol%) added sequentially and the reaction mixture was stirred at room temperature for 12-15h. After the completion of reaction (monitored by TLC), the solvent of reaction mixture was evaporated under reduced pressure at 45oC to afford a black residue which was purified by column chromatography on silica gel (230-400 mesh) by eluting with gradient solution of hexane/EtOAc to get pure compound.
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