![CAS 604799-98-6 SPIRO[CYCLOPROPANE-1,1′-ISOINDOLIN]-3′-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/604799-98-6.gif)
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
604799-98-6 / spiro[2H-isoindole-3,1'-cyclopropane]-1-one
Basic Information
CAS
604799-98-6
Multi CAS
Yes
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
InChI
InChI=1S/C10H9NO/c12-9-7-3-1-2-4-8(7)10(11-9)5-6-10/h1-4H,5-6H2,(H,11,12)
InChIKey
OCWBJZCKQBCSPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.82
TPSA
29.1
LogP / Solubility
WLOGP
1.42
MLOGP
1.24
XLogP3
1.1
Consensus LogP
1.25
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.68
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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