![CAS 1620056-83-8 1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-acetic acid, 5,5-difluoro-3b,4,4a,5-tetrahydro-3-(trifluoromethyl)-, (3bS,4aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1620056-83-8.gif)
CAS RN: 1620056-83-8
1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-acetic acid, 5,5-difluoro-3b,4,4a,5-tetrahydro-3-(trifluoromethyl)-, (3bS,4aR)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260603 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1620056-83-8
- Purity/Analytical Methods: >99.0%
1620056-83-8 / 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
Basic Information
CAS
1620056-83-8
Multi CAS
No
Molecular Formula
C10H7F5N2O2
Molecular Weight
282.170000
Exact Mass
282.042768
SMILES
C1[C@H]2[C@@H]1C(C3=C2C(=NN3CC(=O)O)C(F)(F)F)(F)F
InChI
InChI=1S/C10H7F5N2O2/c11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h3-4H,1-2H2,(H,18,19)/t3-,4+/m0/s1
InChIKey
KKEFPICWHXMILG-IUYQGCFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.61
TPSA
55.12
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.5
Consensus LogP
1.88
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.88
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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