CAS RN: 496913-99-6
2-isopentyl-1,3-dioxoisoindoline-5-carboxylic acid
- Product code: SSC-155944
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
496913-99-6 / 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylic acid
Basic Information
CAS
496913-99-6
Multi CAS
No
Molecular Formula
C14H15NO4
Molecular Weight
261.270000
Exact Mass
261.100108
InChI
InChI=1S/C14H15NO4/c1-8(2)5-6-15-12(16)10-4-3-9(14(18)19)7-11(10)13(15)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKey
AKPWVBSRTUIHPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.22
TPSA
74.68
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.5
Consensus LogP
2.11
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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