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CAS 176672-06-3 3-broMo-6-Methoxy-2-(4-Methoxyphenyl)benzo[b]thiophene molecular structure lightbox
CAS RN: 176672-06-3

3-broMo-6-Methoxy-2-(4-Methoxyphenyl)benzo[b]thiophene

  • Product code: SSC-077328
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 176672-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 5 In Stock Hong Kong Inquiry

176672-06-3 / 3-bromo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

Standard CAS: 176672-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176672-06-3
Multi CAS
No
Molecular Formula
C16H13BrO2S
Molecular Weight
349.200000
Exact Mass
347.981960
SMILES
COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OC)Br
InChI
InChI=1S/C16H13BrO2S/c1-18-11-5-3-10(4-6-11)16-15(17)13-8-7-12(19-2)9-14(13)20-16/h3-9H,1-2H3
InChIKey
UMSZQHJDTPXYLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
88.07
TPSA
18.46

LogP / Solubility

WLOGP
5.35
MLOGP
4.72
XLogP3
5.2
Consensus LogP
5.09
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05

Drug-likeness / Medicinal Chemistry

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

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