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CAS 771579-78-3 Benzenemethanamine, 2-amino-3-bromo-5-nitro- molecular structure lightbox
CAS RN: 771579-78-3

Benzenemethanamine, 2-amino-3-bromo-5-nitro-

  • Product code: SSC-186638
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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 771579-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

771579-78-3 / 2-(aminomethyl)-6-bromo-4-nitroaniline

Standard CAS: 771579-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
771579-78-3
Multi CAS
No
Molecular Formula
BC7H8O2Rn3
Molecular Weight
246.060000
Exact Mass
244.979990
InChI
InChI=1S/C7H8BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,3,9-10H2
InChIKey
NILKDFOQJZBCKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.1
TPSA
95.18

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.2
Consensus LogP
1.28
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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