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[ CAS No. 5852-78-8 ] {[proInfo.proName]}

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Chemical Structure| 5852-78-8
Chemical Structure| 5852-78-8
Structure of 5852-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5852-78-8 ]

CAS No. :5852-78-8 MDL No. :
Formula : C10H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JGRPKOGHYBAVMW-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :459617
Synonyms :

Calculated chemistry of [ 5852-78-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.73
TPSA : 70.42 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.96 mg/ml ; 0.00508 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.79 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.597 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 5852-78-8 ]

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 [ 5852-78-8 ]

* 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 [ 5852-78-8 ]
  • Downstream synthetic route of [ 5852-78-8 ]

[ 5852-78-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1571-72-8 ]
  • [ 5852-78-8 ]
Reference: [1] ChemMedChem, 2014, vol. 9, # 3, p. 566 - 571
  • 2
  • [ 107-02-8 ]
  • [ 1571-72-8 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 2, p. 521 - 533
  • 3
  • [ 148-24-3 ]
  • [ 5852-78-8 ]
Reference: [1] Chemische Berichte, 1886, vol. 19, p. 2468[2] Monatshefte fuer Chemie, 1887, vol. 8, p. 311
[3] Chemische Berichte, 1916, vol. 49, p. 16
[4] Journal of the American Chemical Society, 1935, vol. 57, p. 124,127
  • 4
  • [ 412027-63-5 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the American Chemical Society, 1931, vol. 53, p. 1493,1495
  • 5
  • [ 856098-71-0 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 124,127
  • 6
  • [ 91569-25-4 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 124,127
  • 7
  • [ 536-25-4 ]
  • [ 56-81-5 ]
  • [ 5852-78-8 ]
Reference: [1] Chemische Berichte, 1916, vol. 49, p. 16
  • 8
  • [ 99970-88-4 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 3552
[2] Journal of the Chemical Society, 1955, p. 3552
  • 9
  • [ 5852-79-9 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 3552
  • 10
  • [ 5852-79-9 ]
  • [ 35385-24-1 ]
  • [ 5852-78-8 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 3552
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