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CAS 1396554-46-3 2-Bromo-6-(cyclopropylamino)nitrobenzene, N-(3-Bromo-2-nitrophenyl)cyclopropylamine molecular structure lightbox
CAS RN: 1396554-46-3

2-Bromo-6-(cyclopropylamino)nitrobenzene, N-(3-Bromo-2-nitrophenyl)cyclopropylamine

  • Product code: SSC-050234
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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 1396554-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1396554-46-3 / 3-bromo-N-cyclopropyl-2-nitroaniline

Standard CAS: 1396554-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396554-46-3
Multi CAS
No
Molecular Formula
C9H9BrN2O2
Molecular Weight
257.080000
Exact Mass
255.984740
SMILES
C1CC1NC2=C(C(=CC=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H9BrN2O2/c10-7-2-1-3-8(9(7)12(13)14)11-6-4-5-6/h1-3,6,11H,4-5H2
InChIKey
IHVDMCLNJSTNHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.44
TPSA
55.17

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.5
Consensus LogP
3.01
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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