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CAS 1045858-04-5 5-BROMO-2-IODOPYRIDIN-3-YL ACETATE molecular structure lightbox
CAS RN: 1045858-04-5

5-BROMO-2-IODOPYRIDIN-3-YL ACETATE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250426 1g In stock Inquiry
Batchno.20250720 250mg In stock Inquiry
Batchno.20251122 50mg In stock Inquiry
  • Product code: starshine_CAS1045858-04-5
  • Purity/Analytical Methods: >99.0%
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1045858-04-5 / (5-bromo-2-iodo-3-pyridinyl) acetate

5-Bromo-2-iodopyridin-3-yl acetate | (5-bromo-2-iodopyridin-3-yl) acetate | MFCD11052836

Standard CAS: 1045858-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045858-04-5
Multi CAS
No
Molecular Formula
C7H5BrINO2
Molecular Weight
341.930000
Exact Mass
340.854840
SMILES
CC(=O)OC1=C(N=CC(=C1)Br)I
InChI
InChI=1S/C7H5BrINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKey
WQSPIUWOXFHIBZ-UHFFFAOYSA-N
Synonyms
5-Bromo-2-iodopyridin-3-yl acetate (5-bromo-2-iodopyridin-3-yl) acetate MFCD11052836 DTXSID30670114 5-Bromo-2-iodopyridin-3-ylacetate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.96
TPSA
39.19

LogP / Solubility

WLOGP
2.37
MLOGP
2.11
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

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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