CAS RN: 90004-80-1
2-(3-Bromo-4-chlorophenyl)acetic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-202342
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
90004-80-1 / 2-(3-bromo-4-chlorophenyl)acetic acid
Basic Information
CAS
90004-80-1
Multi CAS
No
Molecular Formula
C8H6BRCLO2
Molecular Weight
249.490000
Exact Mass
247.923970
InChI
InChI=1S/C8H6BrClO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
InChIKey
HSOHUCYEOZTHFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.49
TPSA
37.3
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
