![CAS 198139-51-4 2′,7′-Difluoro-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-5-carboxylic acid 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198139-51-4.gif)
CAS RN: 198139-51-4
2′,7′-Difluoro-3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-5-carboxylic acid 2,5-dioxo-1-pyrrolidinyl ester
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock2 grade groups
- Product code: SSC-093380
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
198139-51-4 / (2,5-dioxopyrrolidin-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
Basic Information
CAS
198139-51-4
Multi CAS
No
Molecular Formula
C25H13F2NO9
Molecular Weight
509.400000
Exact Mass
509.055837
SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C4(C5=CC(=C(C=C5OC6=CC(=C(C=C64)F)O)O)F)OC3=O
InChI
InChI=1S/C25H13F2NO9/c26-15-6-13-19(8-17(15)29)35-20-9-18(30)16(27)7-14(20)25(13)12-2-1-10(5-11(12)24(34)36-25)23(33)37-28-21(31)3-4-22(28)32/h1-2,5-9,29-30H,3-4H2
InChIKey
NIPUTGPBPLFCFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
2
Molar refractivity
114.45
TPSA
139.67
LogP / Solubility
WLOGP
3.16
MLOGP
2.82
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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