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CAS 1196145-86-4 ethyl 6-bromo-2-methylpyridine-3-carboxylate molecular structure lightbox
CAS RN: 1196145-86-4

ethyl 6-bromo-2-methylpyridine-3-carboxylate

  • Product code: SSC-020171
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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 1196145-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1196145-86-4 / ethyl 6-bromo-2-methylpyridine-3-carboxylate

ETHYL 6-BROMO-2-METHYLPYRIDINE-3-CARBOXYLATE | RefChem:595917 | 816-105-7

Standard CAS: 1196145-86-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196145-86-4
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CCOC(=O)C1=C(N=C(C=C1)Br)C
InChI
InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-4-5-8(10)11-6(7)2/h4-5H,3H2,1-2H3
InChIKey
LKSLXVLEXKSTEI-UHFFFAOYSA-N
Synonyms
ETHYL 6-BROMO-2-METHYLPYRIDINE-3-CARBOXYLATE RefChem:595917 816-105-7 ETHYL 6-BROMO-2-METHYLNICOTINATE ethyl 6-bromo-2-methyl-pyridine-3-carboxylate

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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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