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[ CAS No. 4776-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4776-08-3
Chemical Structure| 4776-08-3
Structure of 4776-08-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4776-08-3 ]

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Product Details of [ 4776-08-3 ]

CAS No. :4776-08-3 MDL No. :MFCD00038060
Formula : C5H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :KOLPWZCZXAMXKS-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :140523
Synonyms :

Calculated chemistry of [ 4776-08-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.16
TPSA : 60.91 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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 41.5 mg/ml ; 0.332 mol/l
Class : Very soluble
Log S (Ali) : 0.21
Solubility : 202.0 mg/ml ; 1.61 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.72
Solubility : 23.8 mg/ml ; 0.191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 4776-08-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4776-08-3 ]

* 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.

  • Upstream synthesis route of [ 4776-08-3 ]
  • Downstream synthetic route of [ 4776-08-3 ]

[ 4776-08-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 512-56-1 ]
  • [ 71-30-7 ]
  • [ 4776-08-3 ]
  • [ 608-34-4 ]
  • [ 1122-47-0 ]
  • [ 6749-87-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 277 - 278
  • 2
  • [ 512-56-1 ]
  • [ 71-30-7 ]
  • [ 4776-08-3 ]
  • [ 1122-47-0 ]
  • [ 6749-87-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 277 - 278
[2] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 277 - 278
[3] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 277 - 278
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