CAS RN: 949014-42-0
Benzoic acid, 5-broMo-2-fluoro-4-Methoxy-
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.20250518 | 100mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS949014-42-0
- Purity/Analytical Methods: >99.0%
949014-42-0 / 5-bromo-2-fluoro-4-methoxybenzoic acid
Basic Information
CAS
949014-42-0
Multi CAS
No
Molecular Formula
BC8H6O3Rf
Molecular Weight
249.030000
Exact Mass
247.948430
InChI
InChI=1S/C8H6BrFO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12)
InChIKey
DSLNYARFEZMGKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.61
TPSA
46.53
LogP / Solubility
WLOGP
2.29
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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