CAS RN: 1069115-10-1
4-Pyridineacetic Acid, 3-Bromo-Alpha,Alpha-Dimethyl-, Ethyl Ester
- Product code: SSC-008409
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 | Shenzhen | Inquiry |
1069115-10-1 / ethyl 2-(3-bromo-4-pyridinyl)-2-methylpropanoate
Ethyl 2-(3-bromopyridin-4-yl)-2-methylpropanoate | 4-Pyridineacetic acid, 3-bromo-alpha,alpha-dimethyl-, ethyl ester | MFCD25372692
Basic Information
CAS
1069115-10-1
Multi CAS
No
Molecular Formula
C11H14BrNO2
Molecular Weight
272.140000
Exact Mass
271.020790
SMILES
CCOC(=O)C(C)(C)C1=C(C=NC=C1)Br
InChI
InChI=1S/C11H14BrNO2/c1-4-15-10(14)11(2,3)8-5-6-13-7-9(8)12/h5-7H,4H2,1-3H3
InChIKey
OAVCXRPYQAPPOP-UHFFFAOYSA-N
Synonyms
Ethyl 2-(3-bromopyridin-4-yl)-2-methylpropanoate
4-Pyridineacetic acid, 3-bromo-alpha,alpha-dimethyl-, ethyl ester
MFCD25372692
SCHEMBL16485890
OAVCXRPYQAPPOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.6
TPSA
39.19
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.47
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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