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[ CAS No. 129298-23-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 129298-23-3
Chemical Structure| 129298-23-3
Chemical Structure| 129298-23-3
Structure of 129298-23-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129298-23-3 ]

CAS No. :129298-23-3 MDL No. :MFCD09834347
Formula : C7H4N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JELNXWUZFOQXGZ-UHFFFAOYSA-N
M.W : 164.12 Pubchem ID :13862423
Synonyms :

Calculated chemistry of [ 129298-23-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.0
TPSA : 89.84 Ų

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 : Yes
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : -0.82
Consensus Log Po/w : 0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.36 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -2.56
Solubility : 0.454 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.28
Solubility : 8.59 mg/ml ; 0.0524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 129298-23-3 ]

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

Application In Synthesis of [ 129298-23-3 ]

* 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 [ 129298-23-3 ]
  • Downstream synthetic route of [ 129298-23-3 ]

[ 129298-23-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 129298-23-3 ]
  • [ 211172-52-0 ]
YieldReaction ConditionsOperation in experiment
37% With hydrogen In ethanol; ethyl acetate B. A mixture of 3-hydroxy-2-nitrobenzonitrile (1.31 g) and 10percent Pd/C (131 mg) in ethanol (9 mL) and EtOAc (18mL) was stirred under hydrogen at atmosphere overnight. The catalyst was removed by filtration through Celite and the filtrate was concentrated. The residue was purified by column <n="108"/>(hexanes/EtOAc, 6/4) to give 2-amino-3-hydroxybenzonitrile (398 mg, 37percent).
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 6, p. 1319 - 1321
[2] Patent: WO2008/110793, 2008, A1, . Location in patent: Page/Page column 106-107
[3] Patent: US5840764, 1998, A,
[4] Patent: WO2011/106986, 2011, A1, . Location in patent: Page/Page column 122; 123
  • 2
  • [ 129298-23-3 ]
  • [ 51786-11-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 6, p. 1319 - 1321
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