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[ CAS No. 7159-36-6 ] {[proInfo.proName]}

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Chemical Structure| 7159-36-6
Chemical Structure| 7159-36-6
Structure of 7159-36-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7159-36-6 ]

CAS No. :7159-36-6 MDL No. :MFCD00094344
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MCVMLYSLPCECGO-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :459768
Synonyms :

Calculated chemistry of [ 7159-36-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.623 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.875 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 7159-36-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7159-36-6 ]

* 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 [ 7159-36-6 ]
  • Downstream synthetic route of [ 7159-36-6 ]

[ 7159-36-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 7159-36-6 ]
  • [ 1532-84-9 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 3030
  • 2
  • [ 34846-65-6 ]
  • [ 7159-36-6 ]
YieldReaction ConditionsOperation in experiment
59.3% With water; potassium hydroxide In ethanolReflux To a stirred solution of isoquinolin-4-carbonitrile (Intermediate-13) (3.0 g, 19.45 mmol) in EtOH (30 mL) was added KOH (20 g in 20 mL water) and the mixture was refluxed overnight. It was then cooled to RT and concentrated under reduced pressure. The aqueous layer was washed with Et2O and neutralized using 1N HCl. It was extracted with EtOAc and the organic layer was dried over Na2SO4, filtered, and concentrated to give the title compound (2 g, 59.3percent) as an off white solid.
59.3% Reflux lntermediate-14: lsoquinolin-4-carboxylic acid: To a stirred solution of isoquinolin-4-carbonitrile (lntermediate-13) (3.0 g, 19.45 mmol) in EtOH (30 mL) was added KOH (20 g in 20 mL water) and the mixture was refluxed overnight. It was then cooled to RT and concentrated under reduced pressure. The aqueous layer was washed with Et20 and neutralized using 1 N HCI. It was extracted with EtOAc and the organic layer was dried over Na2S04, filtered, and concentrated to give the title compound (2 g, 59.3percent) as an off white solid.
Reference: [1] Patent: US2013/178457, 2013, A1, . Location in patent: Paragraph 0221
[2] Patent: WO2013/5168, 2013, A2, . Location in patent: Page/Page column 40
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 3030
[4] Journal of the American Chemical Society, 1939, vol. 61, p. 183
[5] Archiv der Pharmazie, 2003, vol. 336, # 4-5, p. 258 - 263
  • 3
  • [ 119-65-3 ]
  • [ 7159-36-6 ]
Reference: [1] Patent: US2013/178457, 2013, A1,
[2] Patent: WO2013/5168, 2013, A2,
  • 4
  • [ 34784-02-6 ]
  • [ 7159-36-6 ]
Reference: [1] Patent: US2013/178457, 2013, A1,
  • 5
  • [ 1532-97-4 ]
  • [ 7159-36-6 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 565
  • 6
  • [ 93830-64-9 ]
  • [ 60-29-7 ]
  • [ 124-38-9 ]
  • [ 7159-36-6 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 565
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