CAS RN: 935269-27-5
3-OXO-2,3-DIHYDRO-1H-ISOINDOLE-4-CARBOXYLIC ACID
- Product code: SSC-207797
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 | Shanghai | Inquiry |
935269-27-5 / 3-oxo-1,2-dihydroisoindole-4-carboxylic acid
Basic Information
CAS
935269-27-5
Multi CAS
Yes
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
InChI
InChI=1S/C9H7NO3/c11-8-7-5(4-10-8)2-1-3-6(7)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
SONYZPKBPBFLSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.57
TPSA
66.4
LogP / Solubility
WLOGP
0.63
MLOGP
0.55
XLogP3
0.3
Consensus LogP
0.49
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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