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CAS 18436-63-0 1-(2,2-Dimethoxyethyl)-2,4-dinitrobenzene molecular structure lightbox
CAS RN: 18436-63-0

1-(2,2-Dimethoxyethyl)-2,4-dinitrobenzene

  • Product code: SSC-085246
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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: 1g, 5g, 10g, 0.1g, 0.25g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 18436-63-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry
10g ≥95% 5 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

18436-63-0 / 1-(2,2-dimethoxyethyl)-2,4-dinitrobenzene

Standard CAS: 18436-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18436-63-0
Multi CAS
No
Molecular Formula
C10H12N2O6
Molecular Weight
256.210000
Exact Mass
256.069536
SMILES
COC(CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C10H12N2O6/c1-17-10(18-2)5-7-3-4-8(11(13)14)6-9(7)12(15)16/h3-4,6,10H,5H2,1-2H3
InChIKey
SYEGODRAXPHXPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
61.26
TPSA
104.74

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.7
Consensus LogP
1.61
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-3.1

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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