CAS RN: 6332-96-3
2-Bromo-4-(tert-butyl)benzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-172945
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 |
6332-96-3 / 2-bromo-4-tert-butylbenzoic acid
Basic Information
CAS
6332-96-3
Multi CAS
Yes
Molecular Formula
C11H13BRO2
Molecular Weight
257.120000
Exact Mass
256.009890
InChI
InChI=1S/C11H13BrO2/c1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14)
InChIKey
ZLTIYXKXOZKGDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.8
TPSA
37.3
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
4.8
Consensus LogP
3.76
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
