![CAS 743440-54-2 (2E)-2-CYANO-3-[1-(2-METHOXYETHYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ACRYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1402719.gif)
CAS RN: 743440-54-2
(2E)-2-CYANO-3-[1-(2-METHOXYETHYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ACRYLIC ACID
- Product code: SSC-183790
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
743440-54-2 / (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Basic Information
CAS
743440-54-2
Multi CAS
Yes
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
InChI
InChI=1S/C13H16N2O3/c1-9-6-11(7-12(8-14)13(16)17)10(2)15(9)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,16,17)/b12-7+
InChIKey
RUHQBZZARREQTJ-KPKJPENVSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.01
TPSA
75.25
LogP / Solubility
WLOGP
1.74
MLOGP
1.54
XLogP3
1.1
Consensus LogP
1.46
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
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)
-3
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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