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CAS 4276-50-0 N-HENEICOSYL BROMIDE molecular structure lightbox
CAS RN: 4276-50-0

N-HENEICOSYL BROMIDE

  • Product code: SSC-151030
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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 4276-50-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

4276-50-0 / 1-bromohenicosane

Standard CAS: 4276-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4276-50-0
Multi CAS
No
Molecular Formula
C21H43BR
Molecular Weight
375.500000
Exact Mass
374.254810
InChI
InChI=1S/C21H43Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2-21H2,1H3
InChIKey
ABHHLNIVRZCBKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
19
Molar refractivity
107.19
TPSA
0.0000

LogP / Solubility

WLOGP
8.81
MLOGP
7.78
XLogP3
11.9
Consensus LogP
9.5
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.7
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)
1.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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