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[ CAS No. 615-72-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 615-72-5
Chemical Structure| 615-72-5
Structure of 615-72-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 615-72-5 ]

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Product Details of [ 615-72-5 ]

CAS No. :615-72-5 MDL No. :MFCD06799539
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :OVOZYARDXPHRDL-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :2772970
Synonyms :

Calculated chemistry of [ 615-72-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.27
TPSA : 72.27 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 : Yes
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 6.34 mg/ml ; 0.051 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.17 mg/ml ; 0.0417 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.06
Solubility : 10.8 mg/ml ; 0.0871 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 615-72-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 615-72-5 ]

* 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 [ 615-72-5 ]
  • Downstream synthetic route of [ 615-72-5 ]

[ 615-72-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 615-72-5 ]
  • [ 517-21-5 ]
  • [ 7467-91-6 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2058,2060
[2] Chemische Berichte, 1892, vol. 25, p. 494
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 438,441
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