CAS RN: 82552-86-1
1-(4-Nitrophenyl)-1H-pyrrole-2-carboxylic acid
- Product code: SSC-190652
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 |
82552-86-1 / 1-(4-nitrophenyl)pyrrole-2-carboxylic acid
Basic Information
CAS
82552-86-1
Multi CAS
No
Molecular Formula
C11H8N2O4
Molecular Weight
232.190000
Exact Mass
232.048407
SMILES
C1=CN(C(=C1)C(=O)O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O4/c14-11(15)10-2-1-7-12(10)8-3-5-9(6-4-8)13(16)17/h1-7H,(H,14,15)
InChIKey
YCDWGNIQEQCQQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.38
TPSA
85.37
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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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- CAS RN: 82553-56-8
- Product Code: starshine_CAS82553-56-8
- Purity/Analytical method: >99.0%
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