![CAS 924876-60-8 3-{1-[4-(difluoroMethoxy)phenyl]-2,5-diMethyl-1H-pyrrol-3-yl}prop-2-enoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/924876-60-8.gif)
CAS RN: 924876-60-8
3-{1-[4-(difluoroMethoxy)phenyl]-2,5-diMethyl-1H-pyrrol-3-yl}prop-2-enoic acid
- Product code: SSC-206165
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
924876-60-8 / (E)-3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Basic Information
CAS
924876-60-8
Multi CAS
Yes
Molecular Formula
C16F2H15NO3
Molecular Weight
307.290000
Exact Mass
307.102000
InChI
InChI=1S/C16H15F2NO3/c1-10-9-12(3-8-15(20)21)11(2)19(10)13-4-6-14(7-5-13)22-16(17)18/h3-9,16H,1-2H3,(H,20,21)/b8-3+
InChIKey
PTLRMJXQIFVVOL-FPYGCLRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.54
TPSA
51.46
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
4
Consensus LogP
3.71
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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