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CAS 1211540-74-7 (5-BroMo-3-nitropyridin-2-yl)acetic acid ethyl ester molecular structure lightbox
CAS RN: 1211540-74-7

(5-BroMo-3-nitropyridin-2-yl)acetic acid ethyl ester

  • Product code: SSC-022735
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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 1211540-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211540-74-7 / ethyl 2-(5-bromo-3-nitro-2-pyridinyl)acetate

ETHYL 2-(5-BROMO-3-NITROPYRIDIN-2-YL)ACETATE | (5-Bromo-3-nitropyridin-2-yl)acetic acid ethyl ester | MFCD16876027

Standard CAS: 1211540-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211540-74-7
Multi CAS
No
Molecular Formula
C9H9BrN2O4
Molecular Weight
289.080000
Exact Mass
287.974570
SMILES
CCOC(=O)CC1=C(C=C(C=N1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H9BrN2O4/c1-2-16-9(13)4-7-8(12(14)15)3-6(10)5-11-7/h3,5H,2,4H2,1H3
InChIKey
ZHLUABBQKYUDCW-UHFFFAOYSA-N
Synonyms
ETHYL 2-(5-BROMO-3-NITROPYRIDIN-2-YL)ACETATE (5-Bromo-3-nitropyridin-2-yl)acetic acid ethyl ester MFCD16876027 2-(5-Bromo-3-nitropyridinyl)acetic acid ethyl ester Ethyl 5-bromo-3-nitropyridine-2-acetate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
58.93
TPSA
82.33

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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