Home Cart 0 Sign in  

[ CAS No. 282735-66-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 282735-66-4
Chemical Structure| 282735-66-4
Structure of 282735-66-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 282735-66-4 ]

Related Doc. of [ 282735-66-4 ]

Alternatived Products of [ 282735-66-4 ]

Product Details of [ 282735-66-4 ]

CAS No. :282735-66-4 MDL No. :MFCD09751026
Formula : C16H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LTPOSIZJPSDSIL-CVEARBPZSA-N
M.W : 253.30 Pubchem ID :11322747
Synonyms :

Calculated chemistry of [ 282735-66-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.2
TPSA : 38.33 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.113 mg/ml ; 0.000444 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.252 mg/ml ; 0.000995 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00143 mg/ml ; 0.00000565 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 282735-66-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 282735-66-4 ]

* 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 [ 282735-66-4 ]
  • Downstream synthetic route of [ 282735-66-4 ]

[ 282735-66-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 112741-50-1 ]
  • [ 282735-66-4 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6653 - 6660
[2] Tetrahedron, 2002, vol. 58, # 32, p. 6311 - 6322
  • 2
  • [ 112835-62-8 ]
  • [ 282735-66-4 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6653 - 6660
  • 3
  • [ 112741-73-8 ]
  • [ 282735-66-4 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6653 - 6660
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 282735-66-4 ]

Aryls

Chemical Structure| 105228-46-4

[ 105228-46-4 ]

(2S,3R)-Benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.83

Chemical Structure| 112741-49-8

[ 112741-49-8 ]

(2R,3S)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 112741-50-1

[ 112741-50-1 ]

(2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 491833-36-4

[ 491833-36-4 ]

(S)-5-Phenylmorpholin-2-one hydrochloride

Similarity: 0.82

Chemical Structure| 1137664-24-4

[ 1137664-24-4 ]

Ethyl 6-phenylpiperidine-2-carboxylate

Similarity: 0.77

Esters

Chemical Structure| 105228-46-4

[ 105228-46-4 ]

(2S,3R)-Benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.83

Chemical Structure| 112741-49-8

[ 112741-49-8 ]

(2R,3S)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 112741-50-1

[ 112741-50-1 ]

(2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 491833-36-4

[ 491833-36-4 ]

(S)-5-Phenylmorpholin-2-one hydrochloride

Similarity: 0.82

Chemical Structure| 82586-60-5

[ 82586-60-5 ]

(S)-tert-Butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

Similarity: 0.79

Related Parent Nucleus of
[ 282735-66-4 ]

Morpholines

Chemical Structure| 105228-46-4

[ 105228-46-4 ]

(2S,3R)-Benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.83

Chemical Structure| 112741-49-8

[ 112741-49-8 ]

(2R,3S)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 112741-50-1

[ 112741-50-1 ]

(2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

Similarity: 0.82

Chemical Structure| 491833-36-4

[ 491833-36-4 ]

(S)-5-Phenylmorpholin-2-one hydrochloride

Similarity: 0.82

Chemical Structure| 1821669-94-6

[ 1821669-94-6 ]

(2S,5S)-2-Methyl-5-phenylmorpholine hydrochloride

Similarity: 0.74