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CAS 2799-73-7 3-BROMOPROPYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 2799-73-7

3-BROMOPROPYL ISOTHIOCYANATE

  • Product code: SSC-128531
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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: 5g
  • 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 2799-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

2799-73-7 / 1-bromo-3-isothiocyanatopropane

Standard CAS: 2799-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2799-73-7
Multi CAS
No
Molecular Formula
BC4H6RnS
Molecular Weight
180.070000
Exact Mass
178.940430
InChI
InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
InChIKey
RIUVKCFFZBZEHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
38.3
TPSA
12.36

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2.7
Consensus LogP
2.07
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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