CAS RN: 294881-08-6
3-(2-BROMO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER
- Product code: SSC-132390
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
294881-08-6 / methyl 3-(2-bromophenyl)-3-oxopropanoate
Basic Information
CAS
294881-08-6
Multi CAS
No
Molecular Formula
C10H9BRO3
Molecular Weight
257.080000
Exact Mass
255.973510
InChI
InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKey
QMLPQBSYXCTIEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.11
TPSA
43.37
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.73
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
1.5
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