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CAS 112668-54-9 Azidopalmitic acid molecular structure lightbox
CAS RN: 112668-54-9

Azidopalmitic acid

  • Product code: SSC-013015
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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 112668-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

112668-54-9 / 16-azidohexadecanoic acid

16-azidohexadecanoic acid | DTXSID20597700 | RefChem:236644

Standard CAS: 112668-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112668-54-9
Multi CAS
No
Molecular Formula
C16H31N3O2
Molecular Weight
297.440000
Exact Mass
297.241627
SMILES
C(CCCCCCCC(=O)O)CCCCCCCN=[N+]=[N-]
InChI
InChI=1S/C16H31N3O2/c17-19-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(20)21/h1-15H2,(H,20,21)
InChIKey
VLFHDUVVGCRNIZ-UHFFFAOYSA-N
Synonyms
16-azidohexadecanoic acid DTXSID20597700 RefChem:236644 DTXCID30548460 Hexadecanoic acid, 16-azido-

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.29
TPSA
86.06

LogP / Solubility

WLOGP
5.84
MLOGP
5.15
XLogP3
7.1
Consensus LogP
6.03
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.39

Drug-likeness / Medicinal Chemistry

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

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