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CAS 26028-36-4 5-BROMOBENZOFURAN-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 26028-36-4

5-BROMOBENZOFURAN-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-122846
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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: ＞97%
  • 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 26028-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

26028-36-4 / methyl 5-bromo-1-benzofuran-2-carboxylate

Standard CAS: 26028-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26028-36-4
Multi CAS
No
Molecular Formula
C10H7BrO3
Molecular Weight
255.060000
Exact Mass
253.957860
SMILES
COC(=O)C1=CC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C10H7BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKey
ZZDBMDNRQQDSKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.25
TPSA
39.44

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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