CAS RN: 154825-97-5
METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE
- Product code: SSC-064156
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
154825-97-5 / methyl 2-(4-bromophenyl)-2-methylpropanoate
Basic Information
CAS
154825-97-5
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CC(C)(C1=CC=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
JTYDXPPFLQSEAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.18
TPSA
26.3
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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