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[ CAS No. 17345-61-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17345-61-8
Chemical Structure| 17345-61-8
Chemical Structure| 17345-61-8
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Product Details of [ 17345-61-8 ]

CAS No. :17345-61-8 MDL No. :MFCD00016436
Formula : C7H5NO2 Boiling Point : -
Linear Structure Formula :C6H3(CN)(OH)2 InChI Key :NUWHYWYSMAPBHK-UHFFFAOYSA-N
M.W : 135.12 Pubchem ID :87065
Synonyms :

Calculated chemistry of [ 17345-61-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.2
TPSA : 64.25 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 : Yes
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.44 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.3
Solubility : 0.675 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.3
Solubility : 6.76 mg/ml ; 0.05 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 17345-61-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17345-61-8 ]

* 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 [ 17345-61-8 ]
  • Downstream synthetic route of [ 17345-61-8 ]

[ 17345-61-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 767-00-0 ]
  • [ 3272-08-0 ]
  • [ 17345-61-8 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 38, p. 6933 - 6937
  • 2
  • [ 1689-84-5 ]
  • [ 17345-61-8 ]
  • [ 2315-86-8 ]
  • [ 767-00-0 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 365, p. 151 - 156
  • 3
  • [ 17345-61-8 ]
  • [ 236750-65-5 ]
Reference: [1] Patent: EP2769723, 2014, A1,
[2] Patent: WO2014/128206, 2014, A1,
[3] Patent: CN106957274, 2017, A,
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