CAS RN: 129098-56-2
(R)-2-((4-BROMOPHENOXY)METHYL)OXIRANE
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.20250628 | 50mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129098-56-2
- Purity/Analytical Methods: >99.0%
129098-56-2 / (2R)-2-[(4-bromophenoxy)methyl]oxirane
Basic Information
CAS
129098-56-2
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
C1[C@@H](O1)COC2=CC=C(C=C2)Br
InChI
InChI=1S/C9H9BrO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m0/s1
InChIKey
YKUYKENINQNULY-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
49.38
TPSA
21.76
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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