CAS RN: 7399-67-9
2-(2-BROMOACETYL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250430 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS7399-67-9
- Purity/Analytical Methods: >99.0%
7399-67-9 / 2-(2-bromoacetyl)benzoic acid
Basic Information
CAS
7399-67-9
Multi CAS
Yes
Molecular Formula
C9H7BRO3
Molecular Weight
243.050000
Exact Mass
241.957860
InChI
InChI=1S/C9H7BrO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
ZUXBPGMQEGEWHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.53
TPSA
54.37
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.81
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
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