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CAS 159979-97-2 3-fluorobenzyl azide molecular structure lightbox
CAS RN: 159979-97-2

3-fluorobenzyl azide

  • Product code: SSC-067966
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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 159979-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

159979-97-2 / 1-(azidomethyl)-3-fluorobenzene

Standard CAS: 159979-97-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159979-97-2
Multi CAS
No
Molecular Formula
C7H6FN3
Molecular Weight
151.140000
Exact Mass
151.054575
SMILES
C1=CC(=CC(=C1)F)CN=[N+]=[N-]
InChI
InChI=1S/C7H6FN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-4H,5H2
InChIKey
BMKYIDKVBAKRAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
39.25
TPSA
48.76

LogP / Solubility

WLOGP
2.64
MLOGP
2.31
XLogP3
3.3
Consensus LogP
2.75
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-1.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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