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[ CAS No. 1415800-43-9 ] {[proInfo.proName]}

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Chemical Structure| 1415800-43-9
Chemical Structure| 1415800-43-9
Structure of 1415800-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1415800-43-9 ]

CAS No. :1415800-43-9 MDL No. :MFCD22683289
Formula : C32H43N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PQOOIERVZAXHBP-UHFFFAOYSA-N
M.W : 529.72 Pubchem ID :57339144
Synonyms :

Calculated chemistry of [ 1415800-43-9 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.56
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 172.07
TPSA : 59.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.59
Log Po/w (XLOGP3) : 5.1
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.47
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.04
Solubility : 0.000487 mg/ml ; 0.000000918 mol/l
Class : Poorly soluble
Log S (Ali) : -6.09
Solubility : 0.000435 mg/ml ; 0.000000822 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.53
Solubility : 0.000157 mg/ml ; 0.000000296 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.99

Safety of [ 1415800-43-9 ]

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 [ 1415800-43-9 ]

* 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 [ 1415800-43-9 ]
  • Downstream synthetic route of [ 1415800-43-9 ]

[ 1415800-43-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 566155-75-7 ]
  • [ 5004-07-9 ]
  • [ 1415800-43-9 ]
YieldReaction ConditionsOperation in experiment
88.7%
Stage #1: With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide for 1 h; Inert atmosphere; Cooling
Stage #2: Inert atmosphere
Take 9.0g compound, dissolved in 90ml DMF was added 11.3g HOBt, 16.0g EDCI · HCl, 14.2g Et3N, Under nitrogen, ice bath reaction 1h.Then 10.8g 4- (1- pyrrolidine) piperidine was dissolved in 50ml DMF, was added dropwise the reaction mixture was stirred overnight, the next day the reaction was complete by TLC; the reaction was quenched with water added 200ml, 200ml add the EA and the combined organic additive water 200ml, with 3M HCl pH adjusted to about 3, separated, the organic phase discarded, the aqueous phase was adjusted to pH 9-10 and the product extracted with EA, the organic phase was washed with saturated aqueous sodium chloride and were washed three times, dried over anhydrous sodium sulfate, and concentrated under reduced pressure to remove the solvent to give the crude product 18g.The residue was treated with EtOH / EA / PE obtain 16.4g white crystalline solid product, i.e., (2-(phenylamino)-1,4-phenylene)bis((4-(pyrrolidin-1-yl)piperidin-1-yl)methanone), i.e. the compound UNC1215, shown in Figure 5, yield 88.7percent.
Reference: [1] Patent: CN104072403, 2016, B, . Location in patent: Paragraph 0037
  • 2
  • [ 120-61-6 ]
  • [ 1415800-43-9 ]
Reference: [1] Patent: CN104072403, 2016, B,
  • 3
  • [ 5292-45-5 ]
  • [ 1415800-43-9 ]
Reference: [1] Patent: CN104072403, 2016, B,
  • 4
  • [ 5372-81-6 ]
  • [ 1415800-43-9 ]
Reference: [1] Patent: CN104072403, 2016, B,
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