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CAS 5845-29-4 3-(N-METHYLPIPERAZINE)-PROPYL BROMIDE DIHYDROBROMIDE molecular structure lightbox
CAS RN: 5845-29-4

3-(N-METHYLPIPERAZINE)-PROPYL BROMIDE DIHYDROBROMIDE

  • Product code: SSC-166676
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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 5845-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

5845-29-4 / 1-(3-bromopropyl)-4-methylpiperazine;dihydrobromide

Standard CAS: 5845-29-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5845-29-4
Multi CAS
Yes
Molecular Formula
C8H19BR3N2
Molecular Weight
382.960000
Exact Mass
381.907790
InChI
InChI=1S/C8H17BrN2.2BrH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H
InChIKey
WAXWAIBJJHOUBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.99
TPSA
6.48

LogP / Solubility

WLOGP
2.17
MLOGP
1.94
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

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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