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[ CAS No. 41173-70-0 ] {[proInfo.proName]}

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Chemical Structure| 41173-70-0
Chemical Structure| 41173-70-0
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Product Details of [ 41173-70-0 ]

CAS No. :41173-70-0 MDL No. :MFCD02179236
Formula : C11H13N Boiling Point : -
Linear Structure Formula :- InChI Key :VCOBPTBHSCXEHW-UHFFFAOYSA-N
M.W : 159.23 Pubchem ID :10909851
Synonyms :

Calculated chemistry of [ 41173-70-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.69
TPSA : 12.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 2.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.551 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.59 mg/ml ; 0.00999 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0145 mg/ml ; 0.0000912 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 41173-70-0 ]

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 [ 41173-70-0 ]

* 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 [ 41173-70-0 ]
  • Downstream synthetic route of [ 41173-70-0 ]

[ 41173-70-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6283-04-1 ]
  • [ 41173-70-0 ]
YieldReaction ConditionsOperation in experiment
55.7% With phosphorus pentaoxide In tetralin (b)
1-Ethyl-3,4-dihydroisoquinoline
A mixture of N-(2-phenylethyl)-propionamide (10 g, 56.4 mmol) and phosphorus pentoxide (80 g, 563 mmol) in tetralin (500 ml) was heated at reflux for 15 min, cooled, further phosphorus pentoxide (80 g) was added and reflux was resumed for 15 min.
After standing overnight the tetralin was decanted, the residue was decomposed with ice-water, the suspension was filtered through celite and washed with two portions of ether.
The aqueous solution was basified with concentrated ammonium hydroxide, extracted with three portions of ether, the extracts were dried (MgSO4) and the solvent was evaporated giving a red solid (5.0 g, 55.7percent); MS [M+H]+ 160.
Reference: [1] Organic Letters, 2015, vol. 17, # 10, p. 2478 - 2481
[2] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3698 - 3701
[3] Organic Letters, 2017, vol. 19, # 12, p. 3151 - 3154
[4] Patent: US5929085, 1999, A,
[5] Journal of the American Chemical Society, 1952, vol. 74, p. 666
[6] Chemische Berichte, 1930, vol. 63, p. 134,136
[7] Journal of the American Pharmaceutical Association (1912-1977), 1958, vol. 47, p. 353
[8] Tetrahedron Letters, 1980, vol. 21, p. 2613 - 2616
[9] Russian Journal of Organic Chemistry, 2005, vol. 41, # 12, p. 1806 - 1809
  • 2
  • [ 64-04-0 ]
  • [ 41173-70-0 ]
Reference: [1] Chemische Berichte, 1930, vol. 63, p. 134,136
[2] Organic Letters, 2015, vol. 17, # 10, p. 2478 - 2481
[3] Organic Letters, 2017, vol. 19, # 12, p. 3151 - 3154
  • 3
  • [ 79-03-8 ]
  • [ 64-04-0 ]
  • [ 41173-70-0 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 1, p. 126 - 129
  • 4
  • [ 622-24-2 ]
  • [ 41173-70-0 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1959, p. 657[2] Chemische Berichte, 1960, vol. 93, p. 289 Anm. 5
[3] Rev. Acad. Cienc. exact. fis. nat. Madrid, 1959, vol. 53, p. 527,543
  • 5
  • [ 7446-70-0 ]
  • [ 622-24-2 ]
  • [ 107-12-0 ]
  • [ 41173-70-0 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1959, p. 657[2] Chemische Berichte, 1960, vol. 93, p. 289 Anm. 5
[3] Rev.Acad.Cienc.exact.fis.nat.Madrid, 1959, vol. 53, p. 527,543
  • 6
  • [ 41173-70-0 ]
  • [ 25939-81-5 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 666
[2] Chemical Science, 2017, vol. 8, # 5, p. 4093 - 4099
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