CAS RN: 49653-15-8
(E)-3-(1H-pyrrol-2-yl)acrylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS49653-15-8
- Purity/Analytical Methods: >99.0%
49653-15-8 / (E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
Basic Information
CAS
49653-15-8
Multi CAS
Yes
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
InChI
InChI=1S/C7H7NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-5,8H,(H,9,10)/b4-3+
InChIKey
IMYGTWMJKVNQNY-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
37.46
TPSA
53.09
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
0.7
Consensus LogP
0.93
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 49656-91-9
- Product Code: SSC-155878
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![CAS 49656-91-9 (4,5-DIPHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETIC ACID HYDRAZIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/49656-91-9.gif)
