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CAS 103039-34-5 Ethyl 5-Methyl-2,4-dinitrobenzoate molecular structure lightbox
CAS RN: 103039-34-5

Ethyl 5-Methyl-2,4-dinitrobenzoate

  • Product code: SSC-004481
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103039-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

103039-34-5 / ethyl 5-methyl-2,4-dinitrobenzoate

ethyl 5-methyl-2,4-dinitrobenzoate | Ethyl5-Methyl-2,4-dinitrobenzoate | MFCD27941014

Standard CAS: 103039-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103039-34-5
Multi CAS
No
Molecular Formula
C10H10N2O6
Molecular Weight
254.200000
Exact Mass
254.053886
SMILES
CCOC(=O)C1=C(C=C(C(=C1)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O6/c1-3-18-10(13)7-4-6(2)8(11(14)15)5-9(7)12(16)17/h4-5H,3H2,1-2H3
InChIKey
IUNWYBCKKXSNTK-UHFFFAOYSA-N
Synonyms
ethyl 5-methyl-2,4-dinitrobenzoate Ethyl5-Methyl-2,4-dinitrobenzoate MFCD27941014 SCHEMBL397015 IUNWYBCKKXSNTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
60.44
TPSA
112.58

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.86

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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