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[ CAS No. 120-89-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 120-89-8
Chemical Structure| 120-89-8
Structure of 120-89-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 120-89-8 ]

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Product Details of [ 120-89-8 ]

CAS No. :120-89-8 MDL No. :MFCD00014493
Formula : C3H2N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZFLIKDUSUDBGCD-UHFFFAOYSA-N
M.W : 114.06 Pubchem ID :67126
Synonyms :

Calculated chemistry of [ 120-89-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.84
TPSA : 75.27 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.58
Log Po/w (XLOGP3) : -1.72
Log Po/w (WLOGP) : -2.41
Log Po/w (MLOGP) : -2.31
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : -1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.54
Solubility : 392.0 mg/ml ; 3.44 mol/l
Class : Highly soluble
Log S (Ali) : 0.65
Solubility : 513.0 mg/ml ; 4.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.42
Solubility : 43.1 mg/ml ; 0.378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 120-89-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120-89-8 ]

* 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.

  • Downstream synthetic route of [ 120-89-8 ]

[ 120-89-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5918-93-4 ]
  • [ 120-89-8 ]
  • 2
  • [ 39828-47-2 ]
  • [ 7664-93-9 ]
  • Na2Cr2O7 [ No CAS ]
  • [ 120-89-8 ]
  • 3
  • [ 77287-34-4 ]
  • [ 51953-18-5 ]
  • [ 1455-77-2 ]
  • [ 120-89-8 ]
  • [ 849585-22-4 ]
  • [ 73-40-5 ]
  • [ 328-42-7 ]
  • [ 2491-15-8 ]
  • [ 110-15-6 ]
  • [ 71-30-7 ]
  • [ 120-73-0 ]
  • [ 144-62-7 ]
  • [ 113-00-8 ]
  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 56-06-4 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
  • [ 56-40-6 ]
  • [ 302-72-7 ]
  • [ 18588-61-9 ]
  • isocytosine [ No CAS ]
  • 4
  • [ 77287-34-4 ]
  • [ 51953-18-5 ]
  • [ 120-89-8 ]
  • [ 849585-22-4 ]
  • [ 73-40-5 ]
  • [ 328-42-7 ]
  • [ 2491-15-8 ]
  • [ 110-15-6 ]
  • [ 71-30-7 ]
  • [ 144-62-7 ]
  • [ 113-00-8 ]
  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 66224-66-6 ]
  • [ 56-40-6 ]
  • [ 18588-61-9 ]
  • isocytosine [ No CAS ]
  • [ 18514-52-8 ]
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Technical Information

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