CAS RN: 2828433-78-7
1,2-Benzenedicarboxylic acid, 3-bromo-4-fluoro-
- Product code: SSC-129232
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2828433-78-7 / 3-bromo-4-fluorophthalic acid
Basic Information
CAS
2828433-78-7
Multi CAS
No
Molecular Formula
C8H4BrFO4
Molecular Weight
263.020000
Exact Mass
261.927700
InChI
InChI=1S/C8H4BrFO4/c9-6-4(10)2-1-3(7(11)12)5(6)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
QSNFQBDOMPTCOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.02
TPSA
74.6
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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