CAS RN: 2051-97-0
1-Benzylpyrrole
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: SSC-096501
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2051-97-0 / 1-benzylpyrrole
Basic Information
CAS
2051-97-0
Multi CAS
No
Molecular Formula
C11H11N
Molecular Weight
157.210000
Exact Mass
157.089149
SMILES
C1=CC=C(C=C1)CN2C=CC=C2
InChI
InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
InChIKey
FNEQHKCQXDKYEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
49.98
TPSA
4.93
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
