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: 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: >98%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 5g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >98% | 5 In Stock | Beijing | Inquiry |
| 25g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 100g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 500g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
| 1000g | >98% | 0 Out of Stock | Shanghai | Inquiry |
2417-72-3 / methyl 4-(bromomethyl)benzoate
Basic Information
CAS
2417-72-3
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
COC(=O)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey
NLWBJPPMPLPZIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.41
TPSA
26.3
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.9
Consensus LogP
2.45
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
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
