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[ CAS No. 221681-92-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 221681-92-1
Chemical Structure| 221681-92-1
Chemical Structure| 221681-92-1
Structure of 221681-92-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 221681-92-1 ]

CAS No. :221681-92-1 MDL No. :MFCD18432764
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VGABHBLCCIOEOZ-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :19354457
Synonyms :

Calculated chemistry of [ 221681-92-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.37
TPSA : 43.84 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.0 mg/ml ; 0.00621 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.49 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.522 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 221681-92-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 221681-92-1 ]

* 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 [ 221681-92-1 ]

[ 221681-92-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1354224-47-7 ]
  • [ 221681-92-1 ]
YieldReaction ConditionsOperation in experiment
93% With 10% Pd/C; hydrogen In methanol at 20℃; 4.1.3 General procedure for the reduction of nitro groups to amine groups (Procedure C) General procedure: A nitro compound was dissolved in MeOH, and then 10% Pd/C was added. The mixture was stirred at room temperature under hydrogen gas until the initial material was consumed. The crude mixture was filtered through Celite, washed with MeOH, and then concentrated. The product was used for the following step without further purification or was purified by silica gel column chromatography if necessary.
93 % With 10% Pd/C; hydrogen In methanol at 20℃; 4.1.3 General procedure for the reduction of nitro groups to amine groups (Procedure C) General procedure: A nitro compound was dissolved in MeOH, and then 10% Pd/C was added. The mixture was stirred at room temperature under hydrogen gas until the initial material was consumed. The crude mixture was filtered through Celite, washed with MeOH, and then concentrated. The product was used for the following step without further purification or was purified by silica gel column chromatography if necessary.
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