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[ CAS No. 6924-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6924-72-7
Chemical Structure| 6924-72-7
Structure of 6924-72-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6924-72-7 ]

CAS No. :6924-72-7 MDL No. :MFCD09998746
Formula : C11H10N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KGGWBCOZLWDYSQ-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :21764871
Synonyms :

Calculated chemistry of [ 6924-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.62
TPSA : 52.08 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.606 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.621 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.031 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 6924-72-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6924-72-7 ]

* 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 [ 6924-72-7 ]

[ 6924-72-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 37466-90-3 ]
  • [ 6924-72-7 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2058,2060
[2] Chemische Berichte, 1953, vol. 86, p. 1295,1301
[3] Journal of the Chemical Society, 1956, p. 2058,2060
[4] Chemische Berichte, 1953, vol. 86, p. 1295,1301
  • 2
  • [ 76918-64-4 ]
  • [ 6924-72-7 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2058,2060
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