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CAS 411229-63-5 1-BroMo-4-cyclopropylthiobenzene molecular structure lightbox
CAS RN: 411229-63-5

1-BroMo-4-cyclopropylthiobenzene

  • Product code: SSC-149535
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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 411229-63-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

411229-63-5 / 1-bromo-4-cyclopropylsulfanylbenzene

Standard CAS: 411229-63-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
411229-63-5
Multi CAS
No
Molecular Formula
C9H9BRS
Molecular Weight
229.140000
Exact Mass
227.960830
InChI
InChI=1S/C9H9BrS/c10-7-1-3-8(4-2-7)11-9-5-6-9/h1-4,9H,5-6H2
InChIKey
BIVPXDHUZDKZKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.02
TPSA
25.3000

LogP / Solubility

WLOGP
3.7
MLOGP
3.26
XLogP3
3.7
Consensus LogP
3.55
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

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

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