CAS RN: 1040020-44-7
methyl 2-(5-bromo-2-oxopyridin-1(2H)-yl)acetate
- Product code: SSC-005762
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 |
1040020-44-7 / methyl 2-(5-bromo-2-oxo-1-pyridinyl)acetate
methyl 2-(5-bromo-2-oxopyridin-1(2H)-yl)acetate | (5-Bromo-2-oxo-2H-pyridin-1-yl)-acetic acid methyl ester | MFCD11175721
Basic Information
CAS
1040020-44-7
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
COC(=O)CN1C=C(C=CC1=O)Br
InChI
InChI=1S/C8H8BrNO3/c1-13-8(12)5-10-4-6(9)2-3-7(10)11/h2-4H,5H2,1H3
InChIKey
VCMOARQLMCGDMD-UHFFFAOYSA-N
Synonyms
methyl 2-(5-bromo-2-oxopyridin-1(2H)-yl)acetate
(5-Bromo-2-oxo-2H-pyridin-1-yl)-acetic acid methyl ester
MFCD11175721
methyl 2-(5-bromo-2-oxopyridin-1-yl)acetate
Methyl 2-[5-Bromo-2-oxopyridin-1(2H)-yl]acetate
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.42
TPSA
48.3
LogP / Solubility
WLOGP
0.78
MLOGP
0.7
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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