CAS RN: 54582-33-1
1H-Pyrrole,1,1-carbonylbis-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250529 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54582-33-1
- Purity/Analytical Methods: >99.0%
54582-33-1 / di(pyrrol-1-yl)methanone
Basic Information
CAS
54582-33-1
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
InChI
InChI=1S/C9H8N2O/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H
InChIKey
AVDNGGJZZVTQNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
45.06
TPSA
26.93
LogP / Solubility
WLOGP
1.81
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.6
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
