CAS RN: 71959-94-9
1H-Pyrrole-3-carboxylicacid,1,2,4-trimethyl-(9CI)
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-181485
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
71959-94-9 / 1,2,4-trimethylpyrrole-3-carboxylic acid
Basic Information
CAS
71959-94-9
Multi CAS
No
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
InChI
InChI=1S/C8H11NO2/c1-5-4-9(3)6(2)7(5)8(10)11/h4H,1-3H3,(H,10,11)
InChIKey
MIKOZAZRIJWWRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.85
TPSA
42.23
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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