CAS RN: 135613-33-1
3-(2-BROMO-PHENYL)-PROPIONIC ACID ETHYL ESTER
- Product code: SSC-044136
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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
135613-33-1 / ethyl 3-(2-bromophenyl)propanoate
Basic Information
CAS
135613-33-1
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CCOC(=O)CCC1=CC=CC=C1Br
InChI
InChI=1S/C11H13BrO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3
InChIKey
ZKICRDRBPPOQLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
59.1
TPSA
26.3
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.2
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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