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[ CAS No. 84477-72-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 84477-72-5
Chemical Structure| 84477-72-5
Structure of 84477-72-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84477-72-5 ]

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Product Citations

Product Details of [ 84477-72-5 ]

CAS No. :84477-72-5 MDL No. :MFCD06798288
Formula : C6H14N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PIPWSBOFSUJCCO-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :14664186
Synonyms :

Calculated chemistry of [ 84477-72-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.31
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : -0.8
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.4
Solubility : 45.8 mg/ml ; 0.401 mol/l
Class : Very soluble
Log S (Ali) : 0.19
Solubility : 178.0 mg/ml ; 1.56 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.8
Solubility : 1.82 mg/ml ; 0.0159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 84477-72-5 ]

Signal Word:Danger Class:4.1,6.1
Precautionary Statements:P501-P240-P210-P241-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P361+P364-P332+P313-P302+P352+P312-P405 UN#:2926
Hazard Statements:H311-H303-H315-H319-H228 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 84477-72-5 ]

* 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 [ 84477-72-5 ]

[ 84477-72-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1201924-31-3 ]
  • [ 84477-72-5 ]
  • 6-(3,3-dimethylpiperazin-1-yl)-3-methylpyridine-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With caesium carbonate; In 1-methyl-pyrrolidin-2-one; at 100.0℃; A mixture of <strong>[1201924-31-3]6-chloro-3-methyl-pyridine-2-carbonitrile</strong> (914 mg, 5.99 mmol), 2,2- dimethylpiperazine (1000 ilL, 7.30 mmol) and cesium carbonate (2.27 g, 6.97 mmol) in NMP (12 mL) is heated at 100C overnight. The reaction is cooled down to room temperature and water (120 mL) is added. The mixture is extracted with Et20 (3 x 50 mL). The combined organic phases are washed with water (60 mL) and brine (60 mL), dried over Na2SO4 and concentrated under reduced pressure. The crude material isused without further purification in the next step (1.082g, 69%). ESI-MS m/z calc. 230.15315, found 230.68 (M+1)+; Retention time: 1.03 minutes using Method L.
  • 2
  • [ 1201924-31-3 ]
  • [ 84477-72-5 ]
  • methyl 6-(3,3-dimethylpiperazin-1-yl)-3-methylpyridine-2-carboxylate hydrochloride [ No CAS ]
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