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[ CAS No. 22280-02-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22280-02-0
Chemical Structure| 22280-02-0
Chemical Structure| 22280-02-0
Structure of 22280-02-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22280-02-0 ]

CAS No. :22280-02-0 MDL No. :MFCD04114239
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :RZUBLMCZJPIOPF-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :2762918
Synonyms :

Calculated chemistry of [ 22280-02-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.23
TPSA : 33.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 2.66 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 7.92 mg/ml ; 0.0726 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 1.84 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 22280-02-0 ]

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

Application In Synthesis of [ 22280-02-0 ]

* 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 [ 22280-02-0 ]
  • Downstream synthetic route of [ 22280-02-0 ]

[ 22280-02-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 57658-55-6 ]
  • [ 22280-02-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 290<157>494,508,
  • 2
  • [ 1990-90-5 ]
  • [ 22280-02-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 198
[2] Archiv der Pharmazie (Weinheim, Germany), 290<157>494,509,
  • 3
  • [ 108-99-6 ]
  • [ 22280-02-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 198
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