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[ CAS No. 14733-77-8 ] {[proInfo.proName]}

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Chemical Structure| 14733-77-8
Chemical Structure| 14733-77-8
Structure of 14733-77-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14733-77-8 ]

CAS No. :14733-77-8 MDL No. :MFCD00474884
Formula : C7H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GJXXUHGUCBUXSL-UHFFFAOYSA-N
M.W : 150.14 Pubchem ID :26856
Synonyms :

Calculated chemistry of [ 14733-77-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.24
TPSA : 72.02 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.15 mg/ml ; 0.021 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.12 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.54 mg/ml ; 0.0036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 14733-77-8 ]

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 [ 14733-77-8 ]

* 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 [ 14733-77-8 ]
  • Downstream synthetic route of [ 14733-77-8 ]

[ 14733-77-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14733-77-8 ]
  • [ 14733-73-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1967, vol. 10, p. 408 - 410
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