CAS RN: 750611-31-5
Ethanone, 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloro- (9CI)
- Product code: SSC-184574
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 | Beijing | Inquiry |
750611-31-5 / 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloroethanone
Basic Information
CAS
750611-31-5
Multi CAS
No
Molecular Formula
C10H12CLNO2
Molecular Weight
213.660000
Exact Mass
213.055656
InChI
InChI=1S/C10H12ClNO2/c1-5-9(7(3)13)6(2)12-10(5)8(14)4-11/h12H,4H2,1-3H3
InChIKey
FAWXPXHWQQPVFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.32
TPSA
49.93
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.42
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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