![CAS 1630906-58-9 6,6-Difluoro-3-azabicyclo[3.1.0]hexane heMioxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630906-58-9.gif)
CAS RN: 1630906-58-9
6,6-Difluoro-3-azabicyclo[3.1.0]hexane heMioxalate
- Product code: SSC-070745
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1630906-58-9 / bis(6,6-difluoro-3-azabicyclo[3.1.0]hexane);oxalic acid
Basic Information
CAS
1630906-58-9
Multi CAS
No
Molecular Formula
C12H16F4N2O4
Molecular Weight
328.260000
Exact Mass
328.104620
SMILES
C1C2C(C2(F)F)CN1.C1C2C(C2(F)F)CN1.C(=O)(C(=O)O)O
InChI
InChI=1S/2C5H7F2N.C2H2O4/c2*6-5(7)3-1-8-2-4(3)5;3-1(4)2(5)6/h2*3-4,8H,1-2H2;(H,3,4)(H,5,6)
InChIKey
OZHYIWQCTDUFDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
64.87
TPSA
98.66
LogP / Solubility
WLOGP
0.1
MLOGP
0.1
XLogP3
0.1
Consensus LogP
0.1
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-4.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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