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CAS 84228-43-3 Ethyl 3-amino-4-nitrobenzoate molecular structure lightbox
CAS RN: 84228-43-3

Ethyl 3-amino-4-nitrobenzoate

  • Product code: SSC-191796
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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: ＞97%
  • 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 84228-43-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

84228-43-3 / ethyl 3-amino-4-nitrobenzoate

Standard CAS: 84228-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84228-43-3
Multi CAS
No
Molecular Formula
C9H10N2O4
Molecular Weight
210.190000
Exact Mass
210.064057
InChI
InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6/h3-5H,2,10H2,1H3
InChIKey
ANNPFRZKDGTZHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.47
TPSA
95.46

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.4
Consensus LogP
1.31
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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