CAS RN: 99552-78-0
Benzeneacetic acid, α-broMo-2-Methoxy-, Methyl ester
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.20251018 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS99552-78-0
- Purity/Analytical Methods: >99.0%
99552-78-0 / methyl 2-bromo-2-(2-methoxyphenyl)acetate
Basic Information
CAS
99552-78-0
Multi CAS
No
Molecular Formula
C10H11BRO3
Molecular Weight
259.100000
Exact Mass
257.989160
InChI
InChI=1S/C10H11BrO3/c1-13-8-6-4-3-5-7(8)9(11)10(12)14-2/h3-6,9H,1-2H3
InChIKey
UBXWFYGCGHBNAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.68
TPSA
35.53
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.66
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
2
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