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[ CAS No. 787580-93-2 ] {[proInfo.proName]}

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Chemical Structure| 787580-93-2
Chemical Structure| 787580-93-2
Structure of 787580-93-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 787580-93-2 ]

CAS No. :787580-93-2 MDL No. :MFCD07781586
Formula : C8H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JAPGBCYHMJSRNG-UHFFFAOYSA-N
M.W : 178.14 Pubchem ID :24728201
Synonyms :

Calculated chemistry of [ 787580-93-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 45.08
TPSA : 86.21 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.56 mg/ml ; 0.00874 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.615 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.71
Solubility : 3.49 mg/ml ; 0.0196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 787580-93-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 787580-93-2 ]

* 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.

  • Upstream synthesis route of [ 787580-93-2 ]
  • Downstream synthetic route of [ 787580-93-2 ]

[ 787580-93-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 787580-93-2 ]
  • [ 1082041-20-0 ]
YieldReaction ConditionsOperation in experiment
99% With hydrogenchloride In water at 100℃; for 6 h; 3-hydroxy-1H-indazole-5-carboxylic acid (1.5 g, 8.4 mmol) was suspended in methanol (17 mL). Concentrated hydrochloric acid (3.11 mL, 101 mmol) was added and the reaction was heated to 100° C. for 6 hours. The reaction was concentrated to provide the title compound (1.60 g, 99percent). +ESI (M+H) 193.1; 1H NMR (400 MHz, DMSO-d6, δ): 12.00 (br. s., 1H), 8.35 (s, 1H), 7.83 (dd, J=8.9, 1.7 Hz, 1H), 7.33 (dd, J=8.9, 0.7 Hz, 1H), 3.82 (s, 3H).
Reference: [1] Patent: US2012/108619, 2012, A1, . Location in patent: Page/Page column 34
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