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[ CAS No. 711007-44-2 ] {[proInfo.proName]}

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Chemical Structure| 711007-44-2
Chemical Structure| 711007-44-2
Structure of 711007-44-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 711007-44-2 ]

CAS No. :711007-44-2 MDL No. :MFCD09029906
Formula : C7H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :NAWJZCSEYBQUGY-UHFFFAOYSA-N
M.W : 151.17 Pubchem ID :10487029
Synonyms :

Calculated chemistry of [ 711007-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 43.35
TPSA : 95.13 ?2

Pharmacokinetics

GI absorption : High
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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 18.7 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 9.4 mg/ml ; 0.0622 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 8.48 mg/ml ; 0.0561 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 711007-44-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P280-P301+P310 UN#:2811
Hazard Statements:H301-H312+H332-H317-H319-H341-H351-H371-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 711007-44-2 ]

* 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 [ 711007-44-2 ]

[ 711007-44-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 37718-11-9 ]
  • [ 711007-44-2 ]
  • C11H11N5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.56 g (5 mmol) of <strong>[37718-11-9]4-pyrazolecarboxylic acid</strong> was stirred with 0.81 g (5 mmol) of carbonyldiimidazole in 20 ml of dimethylformamide at room temp. for 2 hours. 1.12 g (5 mmol) of 2,3-diaminobenzamide in 10 ml of pyridine were added. The reaction mixture was stirred at 50° C. for 2 hours. The reaction mixture was then concentrated in vacuo, and the residue was stirred with water. The precipitate was filtered off and dried in vacuo at 40° C. and then stirred in 10 ml of glacial acetic acid at 100° C. The residue after concentration in vacuo was stirred with saturated sodium bicarbonate solution. After filtration, the filtrate was concentrated with toluene in vacuo several times. The residue was stirred with tetrohydrofuran. Concentration in vacuo resulted in 150 mg of yellow powder. 1H-NMR (D6-DMSO): delta=7.2 (1H), 7.55-7.7 (3H), 7.75 (1H), 8.4 (2H), 9.3 (broad, 1H) ppm. MS: m/e=291 (M+).
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