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, 5g, 1g, 1000g
- Available purity: ≥97%
- Inventory rows with stock: 8
- 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 | -- | 5 In Stock | Shanghai | Inquiry |
| 0.1g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 5 In Stock | Beijing | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 1g | -- | 4 In Stock | Shanghai | Inquiry |
| 1g | ≥97% | 4 In Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
134029-73-5 / 4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
Basic Information
CAS
134029-73-5
Multi CAS
No
Molecular Formula
C17H19NO3
Molecular Weight
285.340000
Exact Mass
285.136493
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=CC=C(C=C2)N
InChI
InChI=1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,18H2,1-3H3/b5-4+
InChIKey
MWXBWYJFAGYFKS-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.88
TPSA
53.71
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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