![CAS 568559-39-7 1-ETHANONE, 2-CHLORO-1-[1-(3,4-DIMETHYLPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1496527.gif)
CAS RN: 568559-39-7
1-ETHANONE, 2-CHLORO-1-[1-(3,4-DIMETHYLPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-
- Product code: SSC-164882
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 | Beijing | Inquiry |
568559-39-7 / 2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Basic Information
CAS
568559-39-7
Multi CAS
No
Molecular Formula
C16H18CLNO
Molecular Weight
275.770000
Exact Mass
275.107692
InChI
InChI=1S/C16H18ClNO/c1-10-5-6-14(7-11(10)2)18-12(3)8-15(13(18)4)16(19)9-17/h5-8H,9H2,1-4H3
InChIKey
QILUXTQFJBWBDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
79.77
TPSA
22
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
4.2
Consensus LogP
3.99
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly 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)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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