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[ CAS No. 770-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 770-08-1
Chemical Structure| 770-08-1
Chemical Structure| 770-08-1
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Product Details of [ 770-08-1 ]

CAS No. :770-08-1 MDL No. :MFCD00995160
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SHCDHIRSCJOUBW-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :120375
Synonyms :

Calculated chemistry of [ 770-08-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.97
TPSA : 50.19 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.45
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.51 mg/ml ; 0.01 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.02 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.02 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 770-08-1 ]

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 [ 770-08-1 ]

* 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 [ 770-08-1 ]
  • Downstream synthetic route of [ 770-08-1 ]

[ 770-08-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 104-90-5 ]
  • [ 3222-47-7 ]
  • [ 770-08-1 ]
  • [ 100-26-5 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
[2] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
  • 2
  • [ 104-90-5 ]
  • [ 3222-47-7 ]
  • [ 770-08-1 ]
  • [ 100-26-5 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
[2] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
  • 3
  • [ 5408-74-2 ]
  • [ 770-08-1 ]
Reference: [1] Patent: US2749350, 1953, ,
  • 4
  • [ 104-90-5 ]
  • [ 108-99-6 ]
  • [ 770-08-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1958, vol. 613, p. 153,155, 162
  • 5
  • [ 104-90-5 ]
  • [ 50-00-0 ]
  • [ 770-08-1 ]
Reference: [1] Chemicke Listy, 1951, vol. 45, p. 264,267[2] Chem.Abstr., 1955, p. 321
  • 6
  • [ 104-90-5 ]
  • [ 7446-08-4 ]
  • [ 108-99-6 ]
  • [ 770-08-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1958, vol. 613, p. 153,155, 162
  • 7
  • [ 104-90-5 ]
  • [ 3222-47-7 ]
  • [ 770-08-1 ]
  • [ 100-26-5 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
[2] Pharmaceutical Chemistry Journal, 1993, vol. 26, # 11-12, p. 894 - 896
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