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CAS 103041-13-0 Ethyl 3-Methyl-2,6-dinitrobenzoate molecular structure lightbox
CAS RN: 103041-13-0

Ethyl 3-Methyl-2,6-dinitrobenzoate

  • Product code: SSC-004489
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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: 10g, 1g, 0.25g, 5g, 25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • 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 103041-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 4 In Stock Hong Kong Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
25g ≥95% 2 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

103041-13-0 / ethyl 3-methyl-2,6-dinitrobenzoate

ethyl 3-methyl-2,6-dinitrobenzoate | Ethyl3-Methyl-2,6-dinitrobenzoate | MFCD18430077

Standard CAS: 103041-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103041-13-0
Multi CAS
No
Molecular Formula
C10H10N2O6
Molecular Weight
254.200000
Exact Mass
254.053886
SMILES
CCOC(=O)C1=C(C=CC(=C1[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O6/c1-3-18-10(13)8-7(11(14)15)5-4-6(2)9(8)12(16)17/h4-5H,3H2,1-2H3
InChIKey
BJPLYIKOQVCSAK-UHFFFAOYSA-N
Synonyms
ethyl 3-methyl-2,6-dinitrobenzoate Ethyl3-Methyl-2,6-dinitrobenzoate MFCD18430077 SCHEMBL395183 BJPLYIKOQVCSAK-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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