CAS RN: 1255666-96-6
5,5-Difluoropiperidine-3-carboxylic acid HCl 95+%
- Product code: SSC-030308
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1255666-96-6 / 5,5-difluoropiperidine-3-carboxylic acid
Basic Information
CAS
1255666-96-6
Multi CAS
No
Molecular Formula
C6H9F2NO2
Molecular Weight
165.140000
Exact Mass
165.060135
SMILES
C1C(CNCC1(F)F)C(=O)O
InChI
InChI=1S/C6H9F2NO2/c7-6(8)1-4(5(10)11)2-9-3-6/h4,9H,1-3H2,(H,10,11)
InChIKey
WYXRBEZTQNOEHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.56
TPSA
49.33
LogP / Solubility
WLOGP
0.32
MLOGP
0.27
XLogP3
-2.1
Consensus LogP
-0.5
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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