CAS RN: 2089319-35-5
Methyl 4-bromo-2-hydroxy-6-methylbenzoate
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.20250122 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2089319-35-5
- Purity/Analytical Methods: >99.0%
2089319-35-5 / methyl 4-bromo-2-hydroxy-6-methylbenzoate
Basic Information
CAS
2089319-35-5
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
CC1=CC(=CC(=C1C(=O)OC)O)Br
InChI
InChI=1S/C9H9BrO3/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,11H,1-2H3
InChIKey
XDUVTEPRZKJOLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.88
TPSA
46.53
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
3
Consensus LogP
2.41
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.62
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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