Home Cart 0 Sign in  

[ CAS No. 1527503-11-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1527503-11-2
Chemical Structure| 1527503-11-2
Structure of 1527503-11-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1527503-11-2 ]

Related Doc. of [ 1527503-11-2 ]

Alternatived Products of [ 1527503-11-2 ]

Product Details of [ 1527503-11-2 ]

CAS No. :1527503-11-2 MDL No. :MFCD28133403
Formula : C19H27N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BKCDJTRMYWSXMC-UHFFFAOYSA-N
M.W : 329.44 Pubchem ID :76285486
Synonyms :

Calculated chemistry of [ 1527503-11-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.63
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.25
TPSA : 60.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.32
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.306 mg/ml ; 0.000928 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.291 mg/ml ; 0.000882 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00376 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.04

Safety of [ 1527503-11-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1527503-11-2 ]

* 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 [ 1527503-11-2 ]
  • Downstream synthetic route of [ 1527503-11-2 ]

[ 1527503-11-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1527503-24-7 ]
  • [ 1527503-11-2 ]
YieldReaction ConditionsOperation in experiment
28% at 80℃; for 5 h; Step 55’-methoxy-6’-(3-(pyrrolidin-1 -yl)propoxy)spiro[cyclobutane-1 ,3’-indol]-2’-amine10208] A solution of 1-(5-methoxy-2-nitro-4-(3-(pyrroli- din-i -yl)propoxy)phenyl)cyclobutanecarbonitrile (0.063 g, 1.742 mmol), from Step 4, in acetic acid (10 mE), was treated with 10percent Pd/C (0.56 g, 0.523 mmol). The mixture was stirred under an atmosphere of hydrogen at 80° C. for 5 hours. The catalyst was filtered off and washed with EtOH. The filtrate was concentrated and resulting crude product was purification by flash chromatography (silica gel, 15-25percent 3N methanolic ammonia/dichloromethane) to afford 0.161 g (28percent) of 5’-methoxy-6’-(3-(pyrrolidin-i -yl)propoxy)spiro[cyclobutane-i,3’-indol]-2’-amine ‘H NMR (400 MHz, METHANOE-D4) ö 7.28 (s, 1H), 6.71 (s, 1H), 4.11 (t, J=5.7 Hz, 2H), 3.88 (s, 3H), 3.27-3.19 (m, 6H), 2.63 (t, J=9.9 Hz, 2H),2.52-2.42 (m, 1H), 2.38 (dd, J=13.0, 10.4 Hz, 2H), 2.31-2.22 (m, 1H), 2.17 (dt, J=12.8, 6.2 Hz, 2H), 2.04 (t, J=6.8 Hz, 6H). MS (ESI) mlz 330 (M+H).
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 2, p. 205 - 209
[2] Patent: US2015/274660, 2015, A1, . Location in patent: Paragraph 0208
  • 2
  • [ 1700-29-4 ]
  • [ 1527503-11-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 2, p. 205 - 209
[2] Patent: US2015/274660, 2015, A1,
  • 3
  • [ 1260902-74-6 ]
  • [ 1527503-11-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 2, p. 205 - 209
[2] Patent: US2015/274660, 2015, A1,
  • 4
  • [ 1527503-22-5 ]
  • [ 1527503-11-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 2, p. 205 - 209
[2] Patent: US2015/274660, 2015, A1,
  • 5
  • [ 1527503-23-6 ]
  • [ 1527503-11-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 2, p. 205 - 209
[2] Patent: US2015/274660, 2015, A1,
Same Skeleton Products
Historical Records