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CAS 2101-89-5 1-AZIDO-3-BROMOBENZENE molecular structure lightbox
CAS RN: 2101-89-5

1-AZIDO-3-BROMOBENZENE

  • Product code: SSC-099900
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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 2101-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

2101-89-5 / 1-azido-3-bromobenzene

Standard CAS: 2101-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101-89-5
Multi CAS
No
Molecular Formula
C6H4BrN3
Molecular Weight
198.020000
Exact Mass
196.958860
SMILES
C1=CC(=CC(=C1)Br)N=[N+]=[N-]
InChI
InChI=1S/C6H4BrN3/c7-5-2-1-3-6(4-5)9-10-8/h1-4H
InChIKey
KLKGUBBTVRHUGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.95
TPSA
48.76

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.52

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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