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[ CAS No. 253315-22-9 ] {[proInfo.proName]}

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Chemical Structure| 253315-22-9
Chemical Structure| 253315-22-9
Structure of 253315-22-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 253315-22-9 ]

CAS No. :253315-22-9 MDL No. :MFCD00140749
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QWFKXYLAKWFQLF-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :2763614
Synonyms :

Calculated chemistry of [ 253315-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.32
TPSA : 68.01 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 : No
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.43 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.91 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.22 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 253315-22-9 ]

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

Application In Synthesis of [ 253315-22-9 ]

* 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 [ 253315-22-9 ]
  • Downstream synthetic route of [ 253315-22-9 ]

[ 253315-22-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1428929-49-0 ]
  • [ 253315-22-9 ]
YieldReaction ConditionsOperation in experiment
97% With sodium hydroxide In ethanol; water at 20℃; Compound 1 (8.66g, 40.43mmol, 1 equiv) was dissolved in ethanol (80mL). 3 M NaOH(aq) (40.40mL, 121.3mmol, 3 equiv) was then added and the mixture stirred overnight. The solvent was evaporated under reduced pressure and the residue was dissolved in water (60mL) and extracted with diethyl ether (40mL) two times. pH of the water phase was adjusted with 2M HCl till 3 where white precipitate was formed (7.42g, 97percent). 1H NMR (400MHz, DMSO-d6) δ(ppm)=6.65 (dd, J1=2.7Hz, J2=1.6Hz, 1H, Ar-H), 7.92 (dd, J1=1.6Hz, J2=0.8Hz, 1H, Ar-H), 8.04 (dd, J1=8.6Hz, J2=0.8Hz, 1H, Ar-H), 8.44 (dd, J1=8.6Hz, J2=2.3Hz, 1H, Ar-H), 8.70 (dd, J1=2.7Hz, J2=0.8Hz, 1H, Ar-H), 8.96 (dd, J1=2.3Hz, J2=0.8Hz, 1H, Ar-H), 13.44 (s, 1H, COOH).
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 154, p. 68 - 90
[2] Patent: WO2014/85210, 2014, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 321533-62-4 ]
  • [ 253315-22-9 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 47, p. 9141 - 9144
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