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CAS 17271-89-5 1-(Azidomethyl)-4-methylbenzene solution, 95% (HPLC) molecular structure lightbox
CAS RN: 17271-89-5

1-(Azidomethyl)-4-methylbenzene solution, 95% (HPLC)

  • Product code: SSC-075887
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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 17271-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

17271-89-5 / 1-(azidomethyl)-4-methylbenzene

Standard CAS: 17271-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17271-89-5
Multi CAS
No
Molecular Formula
C8H9N3
Molecular Weight
147.180000
Exact Mass
147.079647
SMILES
CC1=CC=C(C=C1)CN=[N+]=[N-]
InChI
InChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-5H,6H2,1H3
InChIKey
NBXGSUCKCKGTCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
44.03
TPSA
48.76

LogP / Solubility

WLOGP
2.81
MLOGP
2.46
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-1.63

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

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