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CAS 21132-76-3 BEHENOYL CHLORIDE molecular structure lightbox
CAS RN: 21132-76-3

BEHENOYL CHLORIDE

  • Product code: SSC-100916
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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 21132-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21132-76-3 / docosanoyl chloride

Standard CAS: 21132-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21132-76-3
Multi CAS
No
Molecular Formula
C22H43ClO
Molecular Weight
359.000000
Exact Mass
358.300244
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)Cl
InChI
InChI=1S/C22H43ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3
InChIKey
QTHQYNCAWSGBCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.95
Rotatable bonds
20
H-bond acceptors
1
Molar refractivity
108.87
TPSA
17.07

LogP / Solubility

WLOGP
8.57
MLOGP
7.56
XLogP3
10.6
Consensus LogP
8.91
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.51
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)
1.18

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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