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CAS 1085181-82-3 2-Bromo-5-iodo-3-n-octylthiophene (stabilized with Copper chip) molecular structure lightbox
CAS RN: 1085181-82-3

2-Bromo-5-iodo-3-n-octylthiophene (stabilized with Copper chip)

  • Product code: SSC-009800
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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: ≥96%
  • 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 1085181-82-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 0 Out of Stock Beijing Inquiry

1085181-82-3 / 2-bromo-5-iodo-3-octylthiophene

2-Bromo-5-iodo-3-n-octylthiophene (stabilized with Copper chip) | 2-Bromo-5-iodo-3-n-octylthiophene | 2-BROMO-5-IODO-3-OCTYLTHIOPHENE

Standard CAS: 1085181-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1085181-82-3
Multi CAS
No
Molecular Formula
C12H18BrIS
Molecular Weight
401.150000
Exact Mass
399.935730
SMILES
CCCCCCCCC1=C(SC(=C1)I)Br
InChI
InChI=1S/C12H18BrIS/c1-2-3-4-5-6-7-8-10-9-11(14)15-12(10)13/h9H,2-8H2,1H3
InChIKey
WYOLKTBMZYMZBF-UHFFFAOYSA-N
Synonyms
2-Bromo-5-iodo-3-n-octylthiophene (stabilized with Copper chip) 2-Bromo-5-iodo-3-n-octylthiophene 2-BROMO-5-IODO-3-OCTYLTHIOPHENE MFCD28386093 2-bromo-5-iodo-3-octyl-thiophene

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
81.82
TPSA
28.2000

LogP / Solubility

WLOGP
6.02
MLOGP
5.32
XLogP3
7.4
Consensus LogP
6.25
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89

Drug-likeness / Medicinal Chemistry

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

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