![CAS 234085-27-9 Bicyclo[3.1.0]hexane-6-carboxylic acid, 3,3-difluoro-, ethyl ester, (1-alpha-,5-alpha-,6-alpha-)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/234085-27-9.gif)
CAS RN: 234085-27-9
Bicyclo[3.1.0]hexane-6-carboxylic acid, 3,3-difluoro-, ethyl ester, (1-alpha-,5-alpha-,6-alpha-)- (9CI)
- Product code: SSC-113157
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 | Beijing | Inquiry |
234085-27-9 / ethyl (1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carboxylate
Basic Information
CAS
234085-27-9
Multi CAS
No
Molecular Formula
C9H12F2O2
Molecular Weight
190.190000
Exact Mass
190.080536
SMILES
CCOC(=O)C1[C@H]2[C@@H]1CC(C2)(F)F
InChI
InChI=1S/C9H12F2O2/c1-2-13-8(12)7-5-3-9(10,11)4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+,7?
InChIKey
ANIVYGYORPAKNM-MEKDEQNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.28
TPSA
26.3
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.57
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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