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CAS 713530-47-3 2-(benzyloxy)-4-bromo-6-nitrobenzenamine molecular structure lightbox
CAS RN: 713530-47-3

2-(benzyloxy)-4-bromo-6-nitrobenzenamine

  • Product code: SSC-180982
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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 713530-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

713530-47-3 / 4-bromo-2-nitro-6-phenylmethoxyaniline

Standard CAS: 713530-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
713530-47-3
Multi CAS
No
Molecular Formula
BC13H11O3Rn2
Molecular Weight
323.140000
Exact Mass
321.995300
InChI
InChI=1S/C13H11BrN2O3/c14-10-6-11(16(17)18)13(15)12(7-10)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
InChIKey
DFUKAZCXDQPEIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.98
TPSA
78.39

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

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

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