![CAS 743453-21-6 2-CHLORO-1-[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3479753.gif)
CAS RN: 743453-21-6
2-CHLORO-1-[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ETHANONE
- Product code: SSC-183804
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 | Shenzhen | Inquiry |
743453-21-6 / 2-chloro-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
Basic Information
CAS
743453-21-6
Multi CAS
No
Molecular Formula
C12H18CLNO2
Molecular Weight
243.730000
Exact Mass
243.102607
InChI
InChI=1S/C12H18ClNO2/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3
InChIKey
DBKCEMSBVAHIIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
65.45
TPSA
31.23
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
1.9
Consensus LogP
2.24
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.39
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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