![CAS 879362-89-7 1-[4-(CHLOROACETYL)PIPERAZIN-1-YL]CYCLOHEXANECARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1798674.gif)
CAS RN: 879362-89-7
1-[4-(CHLOROACETYL)PIPERAZIN-1-YL]CYCLOHEXANECARBONITRILE
- Product code: SSC-198315
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 |
879362-89-7 / 2-[(3,4-diethoxyphenyl)sulfonylamino]acetic acid
Basic Information
CAS
879362-89-7
Multi CAS
Yes
Molecular Formula
C12H17NO6S
Molecular Weight
303.330000
Exact Mass
303.077658
InChI
InChI=1S/C12H17NO6S/c1-3-18-10-6-5-9(7-11(10)19-4-2)20(16,17)13-8-12(14)15/h5-7,13H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
HPTQKYWBICPVGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.6
TPSA
101.93
LogP / Solubility
WLOGP
0.85
MLOGP
0.76
XLogP3
1.2
Consensus LogP
0.94
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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