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CAS 847375-33-1 3-Pyridineacetic acid, 5-broMo-, ethyl ester molecular structure lightbox
CAS RN: 847375-33-1

3-Pyridineacetic acid, 5-broMo-, ethyl ester

  • Product code: SSC-192294
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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 847375-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

847375-33-1 / ethyl 2-(5-bromo-3-pyridinyl)acetate

Standard CAS: 847375-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
847375-33-1
Multi CAS
No
Molecular Formula
BC9H10O2Rn
Molecular Weight
244.080000
Exact Mass
242.989490
InChI
InChI=1S/C9H10BrNO2/c1-2-13-9(12)4-7-3-8(10)6-11-5-7/h3,5-6H,2,4H2,1H3
InChIKey
NKTQZLOIRUPOCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.27
TPSA
39.19

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.82

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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