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 | Shanghai | Inquiry |
54042-47-6 / (4-chlorophenyl)-piperazin-1-ylmethanone
Basic Information
CAS
54042-47-6
Multi CAS
Yes
Molecular Formula
C11H13CLN2O
Molecular Weight
224.680000
Exact Mass
224.071641
InChI
InChI=1S/C11H13ClN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey
IHSZLKAMJQHQOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.23
TPSA
32.34
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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2-Naphthacenecarboxamide, 11a-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,11a,12,12a-decahydro-3,5,10,12a-tetrahydroxy-6-methylene-1,11,12-trioxo-, [4S-(4alpha,4aalpha,5alpha,5aalpha,11aalpha,12aalpha)]-, mono(4-methylbenzenesulfonate) (salt)
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![CAS 54046-89-8 2-Naphthacenecarboxamide, 11a-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,11a,12,12a-decahydro-3,5,10,12a-tetrahydroxy-6-methylene-1,11,12-trioxo-, [4S-(4alpha,4aalpha,5alpha,5aalpha,11aalpha,12aalpha)]-, mono(4-methylbenzenesulfonate) (salt) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54046-89-8.gif)
