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[ CAS No. 316833-32-6 ] {[proInfo.proName]}

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Chemical Structure| 316833-32-6
Chemical Structure| 316833-32-6
Structure of 316833-32-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 316833-32-6 ]

CAS No. :316833-32-6 MDL No. :MFCD06245477
Formula : C13H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TYFICRRCLJYFJU-UHFFFAOYSA-N
M.W : 239.23 Pubchem ID :2771800
Synonyms :

Calculated chemistry of [ 316833-32-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.28
TPSA : 78.87 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.36 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.317 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00877 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 316833-32-6 ]

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 [ 316833-32-6 ]

* 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 [ 316833-32-6 ]
  • Downstream synthetic route of [ 316833-32-6 ]

[ 316833-32-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 872-85-5 ]
  • [ 619-05-6 ]
  • [ 316833-32-6 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2013, vol. 34, # 8, p. 2297 - 2304
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