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CAS 677007-73-7 677007-73-7 molecular structure lightbox
CAS RN: 677007-73-7

677007-73-7

  • Product code: SSC-177453
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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 677007-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

677007-73-7 / 2-bromo-1-(4-chlorothiophen-2-yl)ethanone

Standard CAS: 677007-73-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
677007-73-7
Multi CAS
Yes
Molecular Formula
C6H4BRCLOS
Molecular Weight
239.520000
Exact Mass
237.885480
InChI
InChI=1S/C6H4BrClOS/c7-2-5(9)6-1-4(8)3-10-6/h1,3H,2H2
InChIKey
FIUGRIMGRUCDGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.45
TPSA
17.07

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

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

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