![CAS 847759-02-8 1-[(2,5-DIFLUOROPHENYL)SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1108567.gif)
CAS RN: 847759-02-8
1-[(2,5-DIFLUOROPHENYL)SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID
- Product code: SSC-192372
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 |
847759-02-8 / 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid
Basic Information
CAS
847759-02-8
Multi CAS
No
Molecular Formula
C12F2H13NO4S
Molecular Weight
305.300000
Exact Mass
305.053335
InChI
InChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
MPMKKDOZHAINKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.48
TPSA
74.68
LogP / Solubility
WLOGP
1.45
MLOGP
1.29
XLogP3
1.3
Consensus LogP
1.35
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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