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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
847248-44-6 / 6-(3,4-dihydro-2H-pyrrol-5-yl)quinoline
Basic Information
CAS
847248-44-6
Multi CAS
Yes
Molecular Formula
C13H12N2
Molecular Weight
196.250000
Exact Mass
196.100048
InChI
InChI=1S/C13H12N2/c1-3-10-9-11(12-4-2-8-14-12)5-6-13(10)15-7-1/h1,3,5-7,9H,2,4,8H2
InChIKey
IAPOJJPFEQXKLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.38
TPSA
25.25
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
1.9
Consensus LogP
2.4
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-1.92
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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