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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
4616-63-1 / 2-prop-2-ynoxyisoindole-1,3-dione
Basic Information
CAS
4616-63-1
Multi CAS
No
Molecular Formula
C11H7NO3
Molecular Weight
201.180000
Exact Mass
201.042593
InChI
InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
InChIKey
HBGZBVPXPDNXOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.73
TPSA
46.61
LogP / Solubility
WLOGP
0.85
MLOGP
0.75
XLogP3
1.5
Consensus LogP
1.03
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
