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CAS 863904-21-6 6-Bromo-3-hydroxy-benzo[b]thiophene-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 863904-21-6

6-Bromo-3-hydroxy-benzo[b]thiophene-2-carboxylic acid methyl ester

  • Product code: SSC-195389
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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 863904-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

863904-21-6 / methyl 6-bromo-3-hydroxy-1-benzothiophene-2-carboxylate

Standard CAS: 863904-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
863904-21-6
Multi CAS
No
Molecular Formula
C10H7BRO3S
Molecular Weight
287.130000
Exact Mass
285.929930
InChI
InChI=1S/C10H7BrO3S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,12H,1H3
InChIKey
QGQYTZCACKYMKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.53
TPSA
46.53

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
4
Consensus LogP
3.32
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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