Home Cart 0 Sign in  
X

[ CAS No. 91246-26-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 91246-26-3
Chemical Structure| 91246-26-3
Chemical Structure| 91246-26-3
Structure of 91246-26-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 91246-26-3 ]

Related Doc. of [ 91246-26-3 ]

Alternatived Products of [ 91246-26-3 ]

Product Details of [ 91246-26-3 ]

CAS No. :91246-26-3 MDL No. :MFCD09027609
Formula : C11H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :UPSZBLIRYUFEOF-UHFFFAOYSA-N
M.W : 177.24 Pubchem ID :3869414
Synonyms :

Calculated chemistry of [ 91246-26-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.92
TPSA : 21.26 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 : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.15 mg/ml ; 0.00649 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 3.46 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0626 mg/ml ; 0.000353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 91246-26-3 ]

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 [ 91246-26-3 ]

* 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.

  • Downstream synthetic route of [ 91246-26-3 ]

[ 91246-26-3 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 91246-26-3 ]
  • 7-chloro-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine [ No CAS ]
  • 7-(3-(4-methoxyphenyl)pyrrolidin-1-yl)-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% In 1-methyl-pyrrolidin-2-one; at 75℃; for 2h;Inert atmosphere; 4.5.103 7-(3-(4-Methoxyphenyl)pyrrolidin-1-yl)-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (62) 7-Chloro-5-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine 5k (100 mg, 0.43 mmol) was taken in NMP (2 mL) in a 50 mL round bottom flask under N2. To it was added <strong>[91246-26-3]3-(4-methoxyphenyl)pyrrolidine</strong> (92 mg, 0.52 mmol) and the reaction mixture was heated at 75 C for 2 h. The reaction mixture concentrated in vacuo and the resulting solid taken up in EtOAc and H2O, the organic layer was separated and the aqueous layer extracted with EtOAc (3 * 20 mL). The organic layers combined, washed with brine, dried over Na2SO4 and the solvent removed under reduced pressure. The crude was purified by flash chromatography on silica gel (100-200 mesh) using 3% MeOH-DCM as eluent to afford 62 as a light yellow solid (46 mg, 29%). M.P. 222-223 C. 1H NMR (400 MHz, CDCl3): delta 8.64-8.66 (m, 2H), 8.26 (s, 1H), 7.86 (t, J = 7.8 Hz, 1H), 7.36-7.39 (m, 1H), 7.23-7.26 (m, 3H), 6.91 (d, J = 8.5 Hz, 2H), 4.60 (m, 1H), 4.39 (m, 1H), 4.16 (m, 1H), 4.04 (m, 1H), 3.81 (s, 3H), 3.48-3.56 (m, 1H), 2.45-2.50 (m, 1H), 2.16-2.26 (m, 1H); 13C NMR (100 MHz, CDCl3): delta 160.0, 158.9, 158.0, 154.6, 154.5, 148.9, 148.3, 137.2, 132.0, 128.2, 125.0, 122.4, 114.3, 88.2, 55.5, 51.0, 43.3, 32.1, 22.8. LCMS (ESI) m/z 373.19.
  • 3
  • 5-methoxy-8-thia-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene 8,8-dioxide [ No CAS ]
  • [ 91246-26-3 ]
  • 4
  • [ 91246-26-3 ]
  • [ 98-66-8 ]
  • 1-(4-methylbenzenesulfonyl)-3-(4-methoxyphenyl)pyrrolidine [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 91246-26-3 ]

Aryls

Chemical Structure| 38175-35-8

[ 38175-35-8 ]

3-(3-Methoxyphenyl)pyrrolidine

Similarity: 0.98

Chemical Structure| 91246-25-2

[ 91246-25-2 ]

3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-87-0

[ 1375081-87-0 ]

(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-90-5

[ 1375081-90-5 ]

(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1384268-83-0

[ 1384268-83-0 ]

(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.96

Ethers

Chemical Structure| 38175-35-8

[ 38175-35-8 ]

3-(3-Methoxyphenyl)pyrrolidine

Similarity: 0.98

Chemical Structure| 91246-25-2

[ 91246-25-2 ]

3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-87-0

[ 1375081-87-0 ]

(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-90-5

[ 1375081-90-5 ]

(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1384268-83-0

[ 1384268-83-0 ]

(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.96

Related Parent Nucleus of
[ 91246-26-3 ]

Pyrrolidines

Chemical Structure| 38175-35-8

[ 38175-35-8 ]

3-(3-Methoxyphenyl)pyrrolidine

Similarity: 0.98

Chemical Structure| 91246-25-2

[ 91246-25-2 ]

3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-87-0

[ 1375081-87-0 ]

(R)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1375081-90-5

[ 1375081-90-5 ]

(S)-3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.98

Chemical Structure| 1384268-83-0

[ 1384268-83-0 ]

(R)-3-(3-Methoxyphenyl)pyrrolidine hydrochloride

Similarity: 0.96