![CAS 1557248-45-9 ethyl 5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1557248-45-9.gif)
CAS RN: 1557248-45-9
ethyl 5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxylate
- Product code: SSC-064977
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 | Hong Kong | Inquiry |
1557248-45-9 / ethyl 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
Basic Information
CAS
1557248-45-9
Multi CAS
No
Molecular Formula
C12H14F2N2O2
Molecular Weight
256.250000
Exact Mass
256.102334
SMILES
CCOC(=O)C1=NNC2=C1CC3C(C2)(C3(F)F)C
InChI
InChI=1S/C12H14F2N2O2/c1-3-18-10(17)9-6-4-8-11(2,12(8,13)14)5-7(6)15-16-9/h8H,3-5H2,1-2H3,(H,15,16)
InChIKey
CNBAECFTPJIYAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.5
TPSA
54.98
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
2.5
Consensus LogP
2.06
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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