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[ CAS No. 1664-54-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1664-54-6
Chemical Structure| 1664-54-6
Chemical Structure| 1664-54-6
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Product Details of [ 1664-54-6 ]

CAS No. :1664-54-6 MDL No. :MFCD00153889
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBHFVSXLYOBZKD-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :2735406
Synonyms :

Calculated chemistry of [ 1664-54-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.2
TPSA : 63.32 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.56 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 1.99 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.01 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 1664-54-6 ]

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 [ 1664-54-6 ]

* 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 [ 1664-54-6 ]
  • Downstream synthetic route of [ 1664-54-6 ]

[ 1664-54-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1664-57-9 ]
  • [ 1664-54-6 ]
Reference: [1] Chemische Berichte, 1882, vol. 15, p. 846
[2] Patent: US2003/225125, 2003, A1, . Location in patent: Page 9
  • 2
  • [ 555-68-0 ]
  • [ 1664-54-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 12, p. 1841 - 1849
[2] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 71,74[3] Chem. Zentralbl., 1940, vol. 111, # II, p. 204
[4] Chemische Berichte, 1935, vol. 68, p. 184,187
[5] Patent: US5527791, 1996, A,
  • 3
  • [ 555-68-0 ]
  • [ 1664-54-6 ]
Reference: [1] Patent: EP1386913, 2004, A1, . Location in patent: Page 93
  • 4
  • [ 110-89-4 ]
  • [ 555-68-0 ]
  • [ 99-61-6 ]
  • [ 1664-54-6 ]
Reference: [1] Patent: US4769447, 1988, A,
  • 5
  • [ 127791-53-1 ]
  • [ 1664-54-6 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 184,187
[2] Journal of the Indian Chemical Society, 1938, vol. 15, p. 194,199
  • 6
  • [ 54405-44-6 ]
  • [ 1664-54-6 ]
Reference: [1] Chemische Berichte, 1882, vol. 15, p. 846
  • 7
  • [ 99-61-6 ]
  • [ 1664-54-6 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 184,187
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