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CAS 24805-54-7 2,4-Dimethyl-3-nitro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 24805-54-7

2,4-Dimethyl-3-nitro-benzoic acid methyl ester

  • Product code: SSC-119907
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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 24805-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

24805-54-7 / methyl 2,4-dimethyl-3-nitrobenzoate

Standard CAS: 24805-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24805-54-7
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
CC1=C(C(=C(C=C1)C(=O)OC)C)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-6-4-5-8(10(12)15-3)7(2)9(6)11(13)14/h4-5H,1-3H3
InChIKey
YSUYMIMLCZOBJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.91
TPSA
69.44

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.3
Consensus LogP
2.02
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.58

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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