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[ CAS No. 122348-67-8 ] {[proInfo.proName]}

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Chemical Structure| 122348-67-8
Chemical Structure| 122348-67-8
Structure of 122348-67-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122348-67-8 ]

CAS No. :122348-67-8 MDL No. :MFCD01349261
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :KKWNADDVIBLENW-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :528607
Synonyms :

Calculated chemistry of [ 122348-67-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.76
TPSA : 29.1 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 9.93 mg/ml ; 0.0769 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.43 mg/ml ; 0.042 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.86
Solubility : 1.78 mg/ml ; 0.0137 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122348-67-8 ]

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 [ 122348-67-8 ]

* 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 [ 122348-67-8 ]
  • Downstream synthetic route of [ 122348-67-8 ]

[ 122348-67-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 75-31-0 ]
  • [ 141-75-3 ]
  • [ 122348-67-8 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 18, p. 3968 - 3971
  • 2
  • [ 2635-84-9 ]
  • [ 75-31-0 ]
  • [ 100-02-7 ]
  • [ 122348-67-8 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 9, p. 2734 - 2739
  • 3
  • [ 19172-47-5 ]
  • [ 122348-67-8 ]
Reference: [1] Heteroatom Chemistry, 2006, vol. 17, # 7, p. 676 - 684
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