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[ CAS No. 16642-79-8 ] {[proInfo.proName]}

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Chemical Structure| 16642-79-8
Chemical Structure| 16642-79-8
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Product Details of [ 16642-79-8 ]

CAS No. :16642-79-8 MDL No. :MFCD00126834
Formula : C9H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VZOPVJNBOQOLPN-UHFFFAOYSA-N
M.W : 195.17 Pubchem ID :85526
Synonyms :

Calculated chemistry of [ 16642-79-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.62
TPSA : 83.12 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : 0.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.2 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -2.69
Solubility : 0.401 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 2.12 mg/ml ; 0.0108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 16642-79-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16642-79-8 ]

* 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 [ 16642-79-8 ]
  • Downstream synthetic route of [ 16642-79-8 ]

[ 16642-79-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 16642-79-8 ]
  • [ 35418-07-6 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2001, vol. 44, p. S951 - S953
[2] Chemistry - A European Journal, 2015, vol. 21, # 46, p. 16517 - 16524
[3] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 8, p. 2445 - 2450
[4] Patent: US2013/79313, 2013, A1,
[5] Patent: WO2013/45280, 2013, A1,
  • 2
  • [ 501-52-0 ]
  • [ 16642-79-8 ]
  • [ 1664-57-9 ]
  • [ 2001-32-3 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 4, p. 952 - 958
  • 3
  • [ 501-52-0 ]
  • [ 16642-79-8 ]
  • [ 2001-32-3 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 600
[2] Zeitschrift fuer Chemie, 1869, p. 193
[3] Justus Liebigs Annalen der Chemie, 1872, vol. 163, p. 126
[4] Phosphorus, Sulfur and Silicon and the Related Elements, 2004, vol. 179, # 2, p. 221 - 226
[5] Tetrahedron Letters, 2005, vol. 46, # 48, p. 8307 - 8310
  • 4
  • [ 501-52-0 ]
  • [ 16642-79-8 ]
  • [ 1664-57-9 ]
  • [ 2001-32-3 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 4, p. 952 - 958
  • 5
  • [ 7697-37-2 ]
  • [ 501-52-0 ]
  • [ 16642-79-8 ]
  • [ 2001-32-3 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 600
[2] Zeitschrift fuer Chemie, 1869, p. 193
[3] Justus Liebigs Annalen der Chemie, 1872, vol. 163, p. 126
  • 6
  • [ 16642-79-8 ]
  • [ 39515-51-0 ]
  • [ 885101-89-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1584 - 1589
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