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[ CAS No. 82-45-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-45-1
Chemical Structure| 82-45-1
Structure of 82-45-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 82-45-1 ]

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Product Details of [ 82-45-1 ]

CAS No. :82-45-1 MDL No. :MFCD00001213
Formula : C14H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KHUFHLFHOQVFGB-UHFFFAOYSA-N
M.W : 223.23 Pubchem ID :6710
Synonyms :

Calculated chemistry of [ 82-45-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.15
TPSA : 60.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0176 mg/ml ; 0.000079 mol/l
Class : Moderately soluble
Log S (Ali) : -4.7
Solubility : 0.0045 mg/ml ; 0.0000202 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00287 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.18

Safety of [ 82-45-1 ]

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

Application In Synthesis of [ 82-45-1 ]

* 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 [ 82-45-1 ]
  • Downstream synthetic route of [ 82-45-1 ]

[ 82-45-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 82-45-1 ]
  • [ 105-53-3 ]
  • [ 175026-96-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 9, p. 2880 - 2886
[2] Bollettino Chimico Farmaceutico, 1995, vol. 134, # 10, p. 564 - 5568
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 1964
[4] Patent: US1891317, 1931, ,
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 1964
  • 2
  • [ 82-45-1 ]
  • [ 87-59-2 ]
Reference: [1] Patent: US4076713, 1978, A,
  • 3
  • [ 82-45-1 ]
  • [ 129-56-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 6, p. 1746 - 1756
  • 4
  • [ 82-45-1 ]
  • [ 105-53-3 ]
  • [ 175026-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 12, p. 2004 - 2014
  • 5
  • [ 82-45-1 ]
  • [ 892242-64-7 ]
Reference: [1] Patent: US2015/218132, 2015, A1,
[2] Patent: WO2017/27465, 2017, A1,
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