CAS RN: 2166118-09-6
Benzenepropanoic acid, 4-bromo-α-hydroxy-, methyl ester, (αR)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260601 | 250mg | In stock | Shanghai | Inquiry |
- Product code: SSC-103899
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2166118-09-6 / methyl (2R)-3-(4-bromophenyl)-2-hydroxypropanoate
Basic Information
CAS
2166118-09-6
Multi CAS
No
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
COC(=O)[C@@H](CC1=CC=C(C=C1)Br)O
InChI
InChI=1S/C10H11BrO3/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3/t9-/m1/s1
InChIKey
YLFPGWXTPDLRMM-SECBINFHSA-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
H-bond donors
1
Molar refractivity
55.87
TPSA
46.53
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
2.1
Consensus LogP
1.66
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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