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[ CAS No. 98484-49-2 ] {[proInfo.proName]}

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Chemical Structure| 98484-49-2
Chemical Structure| 98484-49-2
Structure of 98484-49-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98484-49-2 ]

CAS No. :98484-49-2 MDL No. :MFCD11846459
Formula : C6H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VYTMREOTGDDMJC-UHFFFAOYSA-N
M.W : 142.16 Pubchem ID :18428942
Synonyms :

Calculated chemistry of [ 98484-49-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.43
TPSA : 58.28 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) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : -1.14
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -1.01
Log Po/w (SILICOS-IT) : -0.44
Consensus Log Po/w : -0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.18
Solubility : 95.0 mg/ml ; 0.668 mol/l
Class : Very soluble
Log S (Ali) : 0.41
Solubility : 364.0 mg/ml ; 2.56 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.09
Solubility : 115.0 mg/ml ; 0.807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 98484-49-2 ]

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 [ 98484-49-2 ]

* 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 [ 98484-49-2 ]
  • Downstream synthetic route of [ 98484-49-2 ]

[ 98484-49-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 288-13-1 ]
  • [ 556-52-5 ]
  • [ 98484-49-2 ]
Reference: [1] Heterocycles, 1998, vol. 48, # 4, p. 617 - 620
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