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CAS 159974-55-7 TOLUENE-4-SULFONIC ACID 2-(2-OXO-OXAZOLIDIN-3-YL)-ETHYL ESTER molecular structure lightbox
CAS RN: 159974-55-7

TOLUENE-4-SULFONIC ACID 2-(2-OXO-OXAZOLIDIN-3-YL)-ETHYL ESTER

  • Product code: SSC-067960
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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: 1g
  • 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 159974-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

159974-55-7 / 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 4-methylbenzenesulfonate

Standard CAS: 159974-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159974-55-7
Multi CAS
No
Molecular Formula
C12H15NO5S
Molecular Weight
285.320000
Exact Mass
285.067094
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCN2CCOC2=O
InChI
InChI=1S/C12H15NO5S/c1-10-2-4-11(5-3-10)19(15,16)18-9-7-13-6-8-17-12(13)14/h2-5H,6-9H2,1H3
InChIKey
KBVHXYDAYZDUML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
67.24
TPSA
72.91

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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