CAS RN: 2278284-80-1
rac-(1R,2S)-2-(difluoromethyl)cyclopropane-1-carboxylic acid
- Product code: SSC-110953
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 | Hong Kong | Inquiry |
2278284-80-1 / 2-(difluoromethyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
2278284-80-1
Multi CAS
No
Molecular Formula
C5H6F2O2
Molecular Weight
136.100000
Exact Mass
136.033586
SMILES
C1C(C1C(=O)O)C(F)F
InChI
InChI=1S/C5H6F2O2/c6-4(7)2-1-3(2)5(8)9/h2-4H,1H2,(H,8,9)
InChIKey
AQPYFAYLGMEWCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
25.24
TPSA
37.3
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1
Consensus LogP
0.94
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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