CAS RN: 40663-31-8
(E)-1-nitro-2-(3,4,5-trimethoxyphenyl)ethene
- Product code: SSC-148975
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: 0.1g, 0.25g, 1g, 5g, 25g, 100g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 1g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 100g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 1 In Stock | Shanghai | Inquiry |
40663-31-8 / 1,2,3-trimethoxy-5-(2-nitroethenyl)benzene
Basic Information
CAS
40663-31-8
Multi CAS
Yes
Molecular Formula
C11H13NO5
Molecular Weight
239.220000
Exact Mass
239.079373
InChI
InChI=1S/C11H13NO5/c1-15-9-6-8(4-5-12(13)14)7-10(16-2)11(9)17-3/h4-7H,1-3H3/b5-4+
InChIKey
PEPYBEJQAIGLRE-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
62.13
TPSA
70.83
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
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)
-2.79
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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