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CAS 3558-19-8 2-Amino-4-nitrobenzoic acid methyl ester molecular structure lightbox
CAS RN: 3558-19-8

2-Amino-4-nitrobenzoic acid methyl ester

  • Product code: SSC-142592
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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 3558-19-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

3558-19-8 / methyl 2-amino-4-nitrobenzoate

Standard CAS: 3558-19-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3558-19-8
Multi CAS
Yes
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,9H2,1H3
InChIKey
VGURYVWLCVIMTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
48.85
TPSA
95.46

LogP / Solubility

WLOGP
0.96
MLOGP
0.85
XLogP3
2.2
Consensus LogP
1.34
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.23

Drug-likeness / Medicinal Chemistry

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

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