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[ CAS No. 7651-81-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7651-81-2
Chemical Structure| 7651-81-2
Chemical Structure| 7651-81-2
Structure of 7651-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7651-81-2 ]

CAS No. :7651-81-2 MDL No. :MFCD07809542
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :GYPOFOQUZZUVQL-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :2736554
Synonyms :

Calculated chemistry of [ 7651-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.57
TPSA : 32.86 Ų

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.38 mg/ml ; 0.0164 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 20.3 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0378 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 7651-81-2 ]

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

Application In Synthesis of [ 7651-81-2 ]

* 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 [ 7651-81-2 ]
  • Downstream synthetic route of [ 7651-81-2 ]

[ 7651-81-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 17507-05-0 ]
  • [ 7651-81-2 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 25, p. 8943 - 8951
  • 2
  • [ 34824-58-3 ]
  • [ 7651-81-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 3, p. 1065 - 1090
  • 3
  • [ 25475-67-6 ]
  • [ 7651-81-2 ]
Reference: [1] Journal of Organic Chemistry, 1956, vol. 21, p. 1297
  • 4
  • [ 7651-81-2 ]
  • [ 71-43-2 ]
  • [ 17507-05-0 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 25, p. 8943 - 8951
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