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[ CAS No. 3518-83-0 ] {[proInfo.proName]}

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Chemical Structure| 3518-83-0
Chemical Structure| 3518-83-0
Structure of 3518-83-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3518-83-0 ]

CAS No. :3518-83-0 MDL No. :MFCD00006509
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 129.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3518-83-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 16.6 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 35.3 mg/ml ; 0.274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 3518-83-0 ]

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 [ 3518-83-0 ]

* 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 [ 3518-83-0 ]
  • Downstream synthetic route of [ 3518-83-0 ]

[ 3518-83-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3612-18-8 ]
  • [ 3518-83-0 ]
Reference: [1] Patent: US2767190, 1950, ,
[2] Journal of the American Chemical Society, 1956, vol. 78, p. 3701
[3] Bulletin de la Societe Chimique de France, 1954, p. 982,984
[4] Journal of the American Chemical Society, 1954, vol. 76, p. 2781,2784
[5] Organic Process Research and Development, 2015, vol. 19, # 6, p. 661 - 672
[6] ChemSusChem, 2017, vol. 10, # 1, p. 83 - 86
  • 2
  • [ 5382-16-1 ]
  • [ 75-05-8 ]
  • [ 3518-83-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 2, p. 293 - 304
  • 3
  • [ 626-64-2 ]
  • [ 3518-83-0 ]
Reference: [1] Journal of Polymer Science, 1959, vol. 40, p. 377,384
  • 4
  • [ 4045-22-1 ]
  • [ 3518-83-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2001, vol. 49, # 8, p. 988 - 998
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