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[ CAS No. 342639-96-7 ] {[proInfo.proName]}

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Chemical Structure| 342639-96-7
Chemical Structure| 342639-96-7
Structure of 342639-96-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 342639-96-7 ]

CAS No. :342639-96-7 MDL No. :MFCD30182306
Formula : C13H12N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDJJEQIMIJJCLL-UHFFFAOYSA-N
M.W : 284.27 Pubchem ID :69894253
Synonyms :

Calculated chemistry of [ 342639-96-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 81.56
TPSA : 111.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0456 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -5.07
Solubility : 0.00244 mg/ml ; 0.00000857 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00339 mg/ml ; 0.0000119 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.89

Safety of [ 342639-96-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 342639-96-7 ]

* 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.

  • Upstream synthesis route of [ 342639-96-7 ]

[ 342639-96-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 342639-94-5 ]
  • [ 74-89-5 ]
  • [ 342639-96-7 ]
YieldReaction ConditionsOperation in experiment
82%
Stage #1: at 25℃; for 1 h;
Stage #2: With water In methanol for 1 h;
EXAMPLE 3
Preparation of 2-(1H-5-indazolylamino)-6-methyl amino-3-nitropyridine
To the solution of methanol with 40percent methylamine (20 ml) was added 2-(1H-5-indazolylamino)-6-methoxy-3-nitropyridine (1 g) obtained by the example 1, and the solution was reacted at 25° C. for 1 hr..
The reaction mixture was added H2O (20 ml) slowly and stirred for 1 hr..
The reaction mixture was filtered, washed with 30percent aqueous methanol solution (5 ml) and then obtained a solid product..
The solid product was dried at 50-60° C. in vacuo to obtain the desired compound (0.82 g, 82percent).
[00070] m.p.: 238240° C. [00071] 1H-NMR (DMSO-d6), ppm: δ 2.86(d, 3H), 6.09(d, 1H), 7.51(d, 1H), 7.57 (d, 1H), 8.05(t, 2H), 8.24 (d, 2H),10.97(s, 1H), 13.05 (br s, 1H)
Reference: [1] Patent: US6743795, 2004, B1, . Location in patent: Page/Page column 8
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