CAS RN: 2487481-74-1
Benzoic acid, 4-bromo-5-chloro-2,3-difluoro-
- Product code: SSC-120007
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2487481-74-1 / 4-bromo-5-chloro-2,3-difluorobenzoic acid
Basic Information
CAS
2487481-74-1
Multi CAS
No
Molecular Formula
C7H2BrClF2O2
Molecular Weight
271.440000
Exact Mass
269.889480
SMILES
C1=C(C(=C(C(=C1Cl)Br)F)F)C(=O)O
InChI
InChI=1S/C7H2BrClF2O2/c8-4-3(9)1-2(7(12)13)5(10)6(4)11/h1H,(H,12,13)
InChIKey
RYVAAUGQALHTQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.03
TPSA
37.3
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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