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 | Beijing | Inquiry |
1261726-80-0 / 3-oxo-1,2-dihydroisoindole-5-carbonitrile
Basic Information
CAS
1261726-80-0
Multi CAS
No
Molecular Formula
C9H6N2O
Molecular Weight
158.160000
Exact Mass
158.048013
SMILES
C1C2=C(C=C(C=C2)C#N)C(=O)N1
InChI
InChI=1S/C9H6N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,5H2,(H,11,12)
InChIKey
OBXKDLJQBYJDHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.33
TPSA
52.89
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
0.5
Consensus LogP
0.67
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1261737-06-7
- Product Code: starshine_CAS1261737-06-7
- Purity/Analytical method: >99.0%
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