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[ CAS No. 17334-09-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17334-09-7
Chemical Structure| 17334-09-7
Chemical Structure| 17334-09-7
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Product Details of [ 17334-09-7 ]

CAS No. :17334-09-7 MDL No. :MFCD06203842
Formula : C5H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTAQRDQNFANUEK-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :549395
Synonyms :

Calculated chemistry of [ 17334-09-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.87
TPSA : 54.98 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 11.0 mg/ml ; 0.0874 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 13.7 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 6.77 mg/ml ; 0.0537 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 17334-09-7 ]

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 [ 17334-09-7 ]

* 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 [ 17334-09-7 ]
  • Downstream synthetic route of [ 17334-09-7 ]

[ 17334-09-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 63678-16-0 ]
  • [ 17334-09-7 ]
  • [ 102-07-8 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 3, p. 306 - 309
  • 2
  • [ 186581-53-3 ]
  • [ 16042-25-4 ]
  • [ 17334-09-7 ]
Reference: [1] Organic Mass Spectrometry, 1984, vol. 19, # 1, p. 16 - 22
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