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CAS 22831-96-5 (S)-4-[4-(Benzyloxy)benzyl]oxazolidine-2,5-dione molecular structure lightbox
CAS RN: 22831-96-5

(S)-4-[4-(Benzyloxy)benzyl]oxazolidine-2,5-dione

  • Product code: SSC-111170
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22831-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22831-96-5 / 4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione

Standard CAS: 22831-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22831-96-5
Multi CAS
No
Molecular Formula
C17H15NO4
Molecular Weight
297.300000
Exact Mass
297.100108
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC3C(=O)OC(=O)N3
InChI
InChI=1S/C17H15NO4/c19-16-15(18-17(20)22-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,20)/t15-/m0/s1
InChIKey
PXBOIYCSALTRHO-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.33
TPSA
64.63

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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