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CAS 101623-68-1 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl acetate molecular structure lightbox
CAS RN: 101623-68-1

1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl acetate

  • Product code: SSC-002446
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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 101623-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

101623-68-1 / 1-(4-nitrophenoxy)carbonyloxyethyl acetate

1-acetoxyethyl p-nitrophenyl carbonate | DTXSID60472486 | RefChem:227277

Standard CAS: 101623-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101623-68-1
Multi CAS
No
Molecular Formula
C11H11NO7
Molecular Weight
269.210000
Exact Mass
269.053552
SMILES
CC(OC(=O)C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO7/c1-7(13)17-8(2)18-11(14)19-10-5-3-9(4-6-10)12(15)16/h3-6,8H,1-2H3
InChIKey
LUJRIWGEPQDLNV-UHFFFAOYSA-N
Synonyms
1-acetoxyethyl p-nitrophenyl carbonate DTXSID60472486 RefChem:227277 DTXCID90423300 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl acetate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
61.43
TPSA
104.97

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.3
Consensus LogP
2.04
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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
2

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