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CAS 22721-18-2 5-Bromo-2-(methylamino)benzamide molecular structure lightbox
CAS RN: 22721-18-2

5-Bromo-2-(methylamino)benzamide

  • Product code: SSC-110808
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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: ＞97%
  • 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 22721-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

22721-18-2 / 5-bromo-2-(methylamino)benzamide

Standard CAS: 22721-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22721-18-2
Multi CAS
No
Molecular Formula
C8H9BrN2O
Molecular Weight
229.070000
Exact Mass
227.989830
SMILES
CNC1=C(C=C(C=C1)Br)C(=O)N
InChI
InChI=1S/C8H9BrN2O/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4,11H,1H3,(H2,10,12)
InChIKey
MIPMEJPLAIPEIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.21
TPSA
55.12

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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