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CAS 50638-08-9 5-BROMO-3-METHYL-BENZOFURAN-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 50638-08-9

5-BROMO-3-METHYL-BENZOFURAN-2-CARBOXYLIC ACID

  • Product code: SSC-157256
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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: 5g
  • 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 50638-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

50638-08-9 / 5-bromo-3-methyl-1-benzofuran-2-carboxylic acid

Standard CAS: 50638-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50638-08-9
Multi CAS
No
Molecular Formula
C10H7BRO3
Molecular Weight
255.060000
Exact Mass
253.957860
InChI
InChI=1S/C10H7BrO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
XXPAQRBXERJCQH-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
2
H-bond donors
1
Molar refractivity
55.61
TPSA
50.44

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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

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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