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[ CAS No. 16115-08-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16115-08-5
Chemical Structure| 16115-08-5
Chemical Structure| 16115-08-5
Structure of 16115-08-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16115-08-5 ]

CAS No. :16115-08-5 MDL No. :MFCD00831528
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :FSPIBFKGESGOLU-UHFFFAOYSA-N
M.W : 123.15 Pubchem ID :226288
Synonyms :

Calculated chemistry of [ 16115-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.19
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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 0.967 mg/ml ; 0.00785 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.53 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 0.816 mg/ml ; 0.00662 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 16115-08-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16115-08-5 ]

* 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 [ 16115-08-5 ]
  • Downstream synthetic route of [ 16115-08-5 ]

[ 16115-08-5 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 769-28-8 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of Organic Chemistry, 1946, vol. 11, p. 751,756
  • 2
  • [ 101038-11-3 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of the Chemical Society, 1895, vol. 67, p. 222
  • 3
  • [ 141-97-9 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 116
  • 4
  • [ 1562-12-5 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
[2] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 5
  • [ 769-28-8 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
[2] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 6
  • [ 123-54-6 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
[2] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 7
  • [ 15031-89-7 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1884, vol. 17, p. 2904
  • 8
  • [ 98334-40-8 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 9
  • [ 855660-51-4 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 1137
  • 10
  • [ 5407-87-4 ]
  • [ 16115-08-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1950, p. 188,190
  • 11
  • [ 108-47-4 ]
  • [ 16115-08-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1950, p. 188,190
  • 12
  • [ 98594-44-6 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 2841,2846
  • 13
  • [ 675-09-2 ]
  • [ 16115-08-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 259, p. 173,185
  • 14
  • [ 7647-01-0 ]
  • [ 15031-89-7 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1884, vol. 17, p. 2904
  • 15
  • [ 101038-11-3 ]
  • [ 10034-85-2 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of the Chemical Society, 1895, vol. 67, p. 222
  • 16
  • [ 10035-10-6 ]
  • [ 1704-19-4 ]
  • [ 16115-08-5 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 116
  • 17
  • [ 24667-09-2 ]
  • [ 16115-08-5 ]
  • [ 15719-64-9 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 2394
[2] Journal of the Chemical Society, 1902, vol. 81, p. 116
  • 18
  • [ 61053-94-9 ]
  • [ 16115-08-5 ]
  • [ 15719-64-9 ]
Reference: [1] Journal of the Chemical Society, 1897, vol. 71, p. 303[2] Chemische Berichte, 1887, vol. 20, p. 446
  • 19
  • [ 7647-01-0 ]
  • [ 39088-05-6 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 2394
  • 20
  • [ 7647-01-0 ]
  • [ 16108-48-8 ]
  • [ 16115-08-5 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 2394
  • 21
  • [ 769-28-8 ]
  • [ 10035-10-6 ]
  • [ 16115-08-5 ]
  • [ 7664-41-7 ]
  • [ 15719-64-9 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 116
  • 22
  • [ 16115-08-5 ]
  • [ 30838-93-8 ]
Reference: [1] Synthesis, 2006, # 17, p. 2855 - 2864
  • 23
  • [ 16115-08-5 ]
  • [ 30838-93-8 ]
Reference: [1] Journal of the Chemical Society, 1897, vol. 71, p. 303[2] Chemische Berichte, 1887, vol. 20, p. 446
  • 24
  • [ 16115-08-5 ]
  • [ 10026-13-8 ]
  • [ 30838-93-8 ]
Reference: [1] Journal of the Chemical Society, 1897, vol. 71, p. 303[2] Chemische Berichte, 1887, vol. 20, p. 446
  • 25
  • [ 16115-08-5 ]
  • [ 29976-20-3 ]
Reference: [1] Synthesis, 2006, # 17, p. 2855 - 2864
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