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[ CAS No. 67973-80-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 67973-80-2
Chemical Structure| 67973-80-2
Chemical Structure| 67973-80-2
Structure of 67973-80-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67973-80-2 ]

CAS No. :67973-80-2 MDL No. :MFCD09263220
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DMNGQQIFOZYIRA-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :12438277
Synonyms :

Calculated chemistry of [ 67973-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.15
TPSA : 72.55 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.42 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 0.902 mg/ml ; 0.00539 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.91 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 67973-80-2 ]

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

Application In Synthesis of [ 67973-80-2 ]

* 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 [ 67973-80-2 ]
  • Downstream synthetic route of [ 67973-80-2 ]

[ 67973-80-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 99-10-5 ]
  • [ 2150-44-9 ]
  • [ 67973-80-2 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 11, p. 5587 - 5603
  • 2
  • [ 67-56-1 ]
  • [ 99-10-5 ]
  • [ 2150-44-9 ]
  • [ 1949-55-9 ]
  • [ 67973-80-2 ]
  • [ 90618-98-7 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 24, p. 4189 - 4192
[2] Tetrahedron, 1983, vol. 39, # 24, p. 4189 - 4192
  • 3
  • [ 67-56-1 ]
  • [ 99-10-5 ]
  • [ 2150-44-9 ]
  • [ 67973-80-2 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 11, p. 5587 - 5603
  • 4
  • [ 67-56-1 ]
  • [ 76045-71-1 ]
  • [ 67973-80-2 ]
Reference: [1] Patent: WO2004/60376, 2004, A1, . Location in patent: Page/Page column 245-246
  • 5
  • [ 67-56-1 ]
  • [ 99-10-5 ]
  • [ 2150-44-9 ]
  • [ 1949-55-9 ]
  • [ 67973-80-2 ]
  • [ 90618-98-7 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 24, p. 4189 - 4192
[2] Tetrahedron, 1983, vol. 39, # 24, p. 4189 - 4192
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