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CAS 1122090-71-4 Ethyl 5-broMo-6-Methylpicolinate molecular structure lightbox
CAS RN: 1122090-71-4

Ethyl 5-broMo-6-Methylpicolinate

  • Product code: SSC-012690
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1122090-71-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1122090-71-4 / ethyl 5-bromo-6-methylpyridine-2-carboxylate

Ethyl 5-bromo-6-methylpicolinate | ethyl 5-bromo-6-methylpyridine-2-carboxylate | 5-Bromo-6-methylpyridine-2-carboxylic acid ethyl ester

Standard CAS: 1122090-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1122090-71-4
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CCOC(=O)C1=NC(=C(C=C1)Br)C
InChI
InChI=1S/C9H10BrNO2/c1-3-13-9(12)8-5-4-7(10)6(2)11-8/h4-5H,3H2,1-2H3
InChIKey
INNGXOYMUZLIHV-UHFFFAOYSA-N
Synonyms
Ethyl 5-bromo-6-methylpicolinate ethyl 5-bromo-6-methylpyridine-2-carboxylate 5-Bromo-6-methylpyridine-2-carboxylic acid ethyl ester ethyl 5-bromo-6-methyl-2-pyridinecarboxylate MFCD18382715

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
2.5
Consensus LogP
2.3
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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