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[ CAS No. 98996-29-3 ] {[proInfo.proName]}

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Chemical Structure| 98996-29-3
Chemical Structure| 98996-29-3
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Product Details of [ 98996-29-3 ]

CAS No. :98996-29-3 MDL No. :MFCD19686396
Formula : C9H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :INXGWUMBWHECGK-UHFFFAOYSA-N
M.W : 181.19 Pubchem ID :228288
Synonyms :

Calculated chemistry of [ 98996-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.05
TPSA : 48.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 8.78 mg/ml ; 0.0484 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 22.4 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.92 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 98996-29-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98996-29-3 ]

* 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.

  • Downstream synthetic route of [ 98996-29-3 ]

[ 98996-29-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 33972-97-3 ]
  • [ 64-17-5 ]
  • [ 98996-29-3 ]
  • 2
  • [ 98996-29-3 ]
  • [ 102000-68-0 ]
YieldReaction ConditionsOperation in experiment
With ethanol; hydrazine hydrate
  • 3
  • [ 123412-81-7 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
With water at 25℃; phosphate buffer;
  • 4
  • [ 123412-83-9 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
With water at 25℃; phosphate buffer;
  • 5
  • [ 55-22-1 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: SOCl2 3: K3<Fe(CN)6>; aqueous alkaline solution 4: SOCl2
  • 6
  • [ 125294-42-0 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: K3<Fe(CN)6>; aqueous alkaline solution 3: SOCl2
  • 7
  • [ 111961-69-4 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K3<Fe(CN)6>; aqueous alkaline solution 2: SOCl2
  • 8
  • [ 7630-02-6 ]
  • [ 98996-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K3<Fe(CN)6>; aqueous alkaline solution 2: SOCl2
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