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CAS 1799439-16-9 (S)-Ethyl 2-(4-benzylmorpholin-3-yl)acetate molecular structure lightbox
CAS RN: 1799439-16-9

(S)-Ethyl 2-(4-benzylmorpholin-3-yl)acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1799439-16-9
  • Purity/Analytical Methods: >99.0%
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1799439-16-9 / ethyl 2-[(3S)-4-benzylmorpholin-3-yl]acetate

Standard CAS: 1799439-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799439-16-9
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
SMILES
CCOC(=O)C[C@H]1COCCN1CC2=CC=CC=C2
InChI
InChI=1S/C15H21NO3/c1-2-19-15(17)10-14-12-18-9-8-16(14)11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKey
CVSNILZTWDJCKF-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
72.71
TPSA
38.77

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

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