Home Cart 0 Sign in  
X

[ CAS No. 19437-26-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 19437-26-4
Chemical Structure| 19437-26-4
Chemical Structure| 19437-26-4
Structure of 19437-26-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 19437-26-4 ]

Related Doc. of [ 19437-26-4 ]

Alternatived Products of [ 19437-26-4 ]

Product Details of [ 19437-26-4 ]

CAS No. :19437-26-4 MDL No. :MFCD00006288
Formula : C11H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QPOWUYJWCJRLEE-UHFFFAOYSA-N
M.W : 184.19 Pubchem ID :88065
Synonyms :

Calculated chemistry of [ 19437-26-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.91
TPSA : 42.85 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.45 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.905 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.014 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 19437-26-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19437-26-4 ]

* 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 [ 19437-26-4 ]
  • Downstream synthetic route of [ 19437-26-4 ]

[ 19437-26-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 19437-26-4 ]
  • [ 35047-29-1 ]
YieldReaction ConditionsOperation in experiment
96% at 0℃; for 1.5 h; Sodium borohydride (37.0 g, 979 mmol, 0.36 equiv) was added in portions to a solution of compound 5 (500. g, 2710 mmol, 1 equiv) in methanol (10 L) at 0 °C. The reaction was allowed to stir for 1.5 hours at which point LC/MS indicated full consumption of compound 5. The solution was concentrated under reduced pressure. The residue was dissolved in 1 N hydrochloric acid (2 L). The pH was adjusted to about 8 with solid sodium bicarbonate (226 g). The solution was extracted twice with ethyl acetate (2 x 4 L). The combined organic layers were dried over sodium sulfate and concentrated under reduced pressure to give compound 6 (484 g, 96percent yield).
Reference: [1] Patent: WO2016/190630, 2016, A1, . Location in patent: Paragraph 258; 259; 260
[2] Patent: WO2018/175311, 2018, A1, . Location in patent: Paragraph 0134
[3] Dalton Transactions, 2016, vol. 45, # 34, p. 13604 - 13614
[4] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1991, # 4, p. 1165 - 1166
[5] Dalton Transactions, 2012, vol. 41, # 3, p. 1065 - 1073
[6] Journal of the American Chemical Society, 2016, vol. 138, # 28, p. 8781 - 8788
[7] Patent: US2017/81326, 2017, A1, . Location in patent: Paragraph 0179; 0182
[8] Inorganic Chemistry, 2018, vol. 57, # 18, p. 11761 - 11774
  • 2
  • [ 19437-26-4 ]
  • [ 952-92-1 ]
  • [ 35047-29-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 17, p. 2941 - 2942
  • 3
  • [ 16940-66-2 ]
  • [ 19437-26-4 ]
  • [ 35047-29-1 ]
Reference: [1] Dalton Transactions, 2015, vol. 44, # 6, p. 2724 - 2736
  • 4
  • [ 19437-26-4 ]
  • [ 35047-29-1 ]
  • [ 67146-57-0 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 13, p. 2790 - 2796
  • 5
  • [ 19437-26-4 ]
  • [ 3340-78-1 ]
  • [ 35047-29-1 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 37, p. 9269 - 9273
  • 6
  • [ 19437-26-4 ]
  • [ 58088-50-9 ]
  • [ 35047-29-1 ]
  • [ 211557-37-8 ]
Reference: [1] European Journal of Organic Chemistry, 1998, # 7, p. 1271 - 1273
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 19437-26-4 ]

Ketones

Chemical Structure| 22971-32-0

[ 22971-32-0 ]

2-Butyrylpyridine

Similarity: 0.96

Chemical Structure| 31170-78-2

[ 31170-78-2 ]

5H-Cyclopenta[b]pyridin-7(6H)-one

Similarity: 0.90

Chemical Structure| 54123-21-6

[ 54123-21-6 ]

3-Oxo-3-(pyridin-2-yl)propanenitrile

Similarity: 0.88

Chemical Structure| 5308-63-4

[ 5308-63-4 ]

1-(5-Methylpyridin-2-yl)ethanone

Similarity: 0.88

Chemical Structure| 59576-26-0

[ 59576-26-0 ]

1-(4-Methylpyridin-2-yl)ethanone

Similarity: 0.88

Related Parent Nucleus of
[ 19437-26-4 ]

Pyridines

Chemical Structure| 22971-32-0

[ 22971-32-0 ]

2-Butyrylpyridine

Similarity: 0.96

Chemical Structure| 54123-21-6

[ 54123-21-6 ]

3-Oxo-3-(pyridin-2-yl)propanenitrile

Similarity: 0.88

Chemical Structure| 5308-63-4

[ 5308-63-4 ]

1-(5-Methylpyridin-2-yl)ethanone

Similarity: 0.88

Chemical Structure| 59576-26-0

[ 59576-26-0 ]

1-(4-Methylpyridin-2-yl)ethanone

Similarity: 0.88

Chemical Structure| 6302-02-9

[ 6302-02-9 ]

1-(Pyridin-2-yl)propan-2-one

Similarity: 0.85