![CAS 568543-78-2 Ethanone, 2-chloro-1-[2,5-dimethyl-1-(2-propenyl)-1H-pyrrol-3-yl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/568543-78-2.gif)
CAS RN: 568543-78-2
Ethanone, 2-chloro-1-[2,5-dimethyl-1-(2-propenyl)-1H-pyrrol-3-yl]- (9CI)
- Product code: SSC-164872
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
568543-78-2 / 2-chloro-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
Basic Information
CAS
568543-78-2
Multi CAS
No
Molecular Formula
C11H14CLNO
Molecular Weight
211.690000
Exact Mass
211.076392
InChI
InChI=1S/C11H14ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h4,6H,1,5,7H2,2-3H3
InChIKey
OPQPMUYFVRBHLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
59.15
TPSA
22
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-2.09
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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