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[ CAS No. 79463-77-7 ] {[proInfo.proName]}

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Chemical Structure| 79463-77-7
Chemical Structure| 79463-77-7
Structure of 79463-77-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79463-77-7 ]

CAS No. :79463-77-7 MDL No. :MFCD00010380
Formula : C14H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SLIKWVTWIGHFJE-UHFFFAOYSA-N
M.W : 238.24 Pubchem ID :688090
Synonyms :

Calculated chemistry of [ 79463-77-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.19
TPSA : 54.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.036 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (Ali) : -4.44
Solubility : 0.00857 mg/ml ; 0.000036 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00625 mg/ml ; 0.0000262 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.66

Safety of [ 79463-77-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79463-77-7 ]

* 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 [ 79463-77-7 ]
  • Downstream synthetic route of [ 79463-77-7 ]

[ 79463-77-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 156-57-0 ]
  • [ 79463-77-7 ]
  • [ 26364-65-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 1, p. 275 - 278
  • 2
  • [ 420-04-2 ]
  • [ 4885-03-4 ]
  • [ 79463-77-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 1205 - 1206
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 8, p. 2395 - 2402
  • 3
  • [ 102-09-0 ]
  • [ 79463-77-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 8, p. 2395 - 2402
[2] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 1205 - 1206
  • 4
  • [ 172935-91-0 ]
  • [ 79463-77-7 ]
  • [ 63-74-1 ]
  • [ 443797-96-4 ]
Reference: [1] Patent: WO2005/77922, 2005, A2, . Location in patent: Page/Page column 46-47
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