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CAS 201933-03-1 methyl 3-(acetoxymethyl)-4-nitrobenzoate molecular structure lightbox
CAS RN: 201933-03-1

methyl 3-(acetoxymethyl)-4-nitrobenzoate

  • Product code: SSC-095165
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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 201933-03-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

201933-03-1 / methyl 3-(acetyloxymethyl)-4-nitrobenzoate

Standard CAS: 201933-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201933-03-1
Multi CAS
No
Molecular Formula
C11H11NO6
Molecular Weight
253.210000
Exact Mass
253.058637
SMILES
CC(=O)OCC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO6/c1-7(13)18-6-9-5-8(11(14)17-2)3-4-10(9)12(15)16/h3-5H,6H2,1-2H3
InChIKey
DTOYHEZLUYOUOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
59.91
TPSA
95.74

LogP / Solubility

WLOGP
1.44
MLOGP
1.28
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-3.24

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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