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: 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
75567-84-9 / methyl 3-(4-bromophenyl)propanoate
Basic Information
CAS
75567-84-9
Multi CAS
Yes
Molecular Formula
C10H11BRO2
Molecular Weight
243.100000
Exact Mass
241.994240
InChI
InChI=1S/C10H11BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKey
FKPYNBFWCSTPOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.48
TPSA
26.3
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
