Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 5g, 25g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 3 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
954-81-4 / 2-(5-bromopentyl)isoindole-1,3-dione
Basic Information
CAS
954-81-4
Multi CAS
Yes
Molecular Formula
BC13H14O2Rn
Molecular Weight
296.160000
Exact Mass
295.020790
InChI
InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2
InChIKey
QKVHAKICMNABGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
69.45
TPSA
37.38
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
3.3
Consensus LogP
2.89
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-2.5
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
