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CAS 59382-60-4 Ethyl 2-methyl-3-nitrobenzoate molecular structure lightbox
CAS RN: 59382-60-4

Ethyl 2-methyl-3-nitrobenzoate

  • Product code: SSC-167841
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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: 100g
  • 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 59382-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

59382-60-4 / ethyl 2-methyl-3-nitrobenzoate

Standard CAS: 59382-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59382-60-4
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
InChI
InChI=1S/C10H11NO4/c1-3-15-10(12)8-5-4-6-9(7(8)2)11(13)14/h4-6H,3H2,1-2H3
InChIKey
XINYBVBBEWUEPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.79
TPSA
69.44

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.3
Consensus LogP
2.07
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

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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