CAS RN: 1256789-39-5
Methyl 4-broMo-6-Methoxypyridine-2-carboxylate
- Product code: SSC-030644
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 | Beijing | Inquiry |
1256789-39-5 / methyl 4-bromo-6-methoxypyridine-2-carboxylate
Basic Information
CAS
1256789-39-5
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
COC1=CC(=CC(=N1)C(=O)OC)Br
InChI
InChI=1S/C8H8BrNO3/c1-12-7-4-5(9)3-6(10-7)8(11)13-2/h3-4H,1-2H3
InChIKey
AAWIADLBEITCEV-UHFFFAOYSA-N
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
49.83
TPSA
48.42
LogP / Solubility
WLOGP
1.64
MLOGP
1.45
XLogP3
2
Consensus LogP
1.7
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-3.06
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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2-Pyridineacetic acid, 6-methoxy-, methyl ester
- CAS RN: 1256789-69-1
- Product Code: SSC-030650
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