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[ CAS No. 52421-75-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52421-75-7
Chemical Structure| 52421-75-7
Chemical Structure| 52421-75-7
Structure of 52421-75-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52421-75-7 ]

CAS No. :52421-75-7 MDL No. :MFCD03265397
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VDXKPQUYEALWON-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :135591007
Synonyms :

Calculated chemistry of [ 52421-75-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.79
TPSA : 46.01 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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 8.46 mg/ml ; 0.0612 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 24.8 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.817 mg/ml ; 0.00592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 52421-75-7 ]

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

Application In Synthesis of [ 52421-75-7 ]

* 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 [ 52421-75-7 ]
  • Downstream synthetic route of [ 52421-75-7 ]

[ 52421-75-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 95395-82-7 ]
  • [ 52421-75-7 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, # 10, p. 3848 - 3856
  • 2
  • [ 124-42-5 ]
  • [ 4949-44-4 ]
  • [ 52421-75-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1983, vol. 31, # 12, p. 4533 - 4538
  • 3
  • [ 72324-46-0 ]
  • [ 52421-75-7 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, # 10, p. 3848 - 3856
  • 4
  • [ 74372-16-0 ]
  • [ 52421-75-7 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, # 10, p. 3848 - 3856
  • 5
  • [ 95395-76-9 ]
  • [ 52421-75-7 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, # 10, p. 3848 - 3856
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