CAS RN: 1190862-70-4
ethyl 5-broMo-6-Methylnicotinate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260327 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1190862-70-4
- Purity/Analytical Methods: >99.0%
1190862-70-4 / ethyl 5-bromo-6-methylpyridine-3-carboxylate
ethyl 5-bromo-6-methylnicotinate | 5-Bromo-6-methyl-nicotinic acid ethyl ester | ethyl 5-bromo-6-methylpyridine-3-carboxylate
Basic Information
CAS
1190862-70-4
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CCOC(=O)C1=CC(=C(N=C1)C)Br
InChI
InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-4-8(10)6(2)11-5-7/h4-5H,3H2,1-2H3
InChIKey
AFNPRVLCAREGEN-UHFFFAOYSA-N
Synonyms
ethyl 5-bromo-6-methylnicotinate
5-Bromo-6-methyl-nicotinic acid ethyl ester
ethyl 5-bromo-6-methylpyridine-3-carboxylate
3-Pyridinecarboxylic acid, 5-bromo-6-methyl-, ethyl ester
MFCD19440560
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.63
TPSA
39.19
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.56
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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