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CAS 1217855-96-3 (S)-4-Benzyl-3-Cyanomethylmorpholine(WX683066) molecular structure lightbox
CAS RN: 1217855-96-3

(S)-4-Benzyl-3-Cyanomethylmorpholine(WX683066)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217855-96-3
  • Purity/Analytical Methods: >99.0%
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1217855-96-3 / 2-[(3S)-4-benzylmorpholin-3-yl]acetonitrile

Standard CAS: 1217855-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217855-96-3
Multi CAS
No
Molecular Formula
C13H16N2O
Molecular Weight
216.280000
Exact Mass
216.126263
SMILES
C1COC[C@@H](N1CC2=CC=CC=C2)CC#N
InChI
InChI=1S/C13H16N2O/c14-7-6-13-11-16-9-8-15(13)10-12-4-2-1-3-5-12/h1-5,13H,6,8-11H2/t13-/m0/s1
InChIKey
WHWNIQPSJZCVPL-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.69
TPSA
36.26

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.1
Consensus LogP
1.5
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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