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CAS 22721-16-0 5-bromo-2-(methylamino)benzoic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 22721-16-0

5-bromo-2-(methylamino)benzoic acid(SALTDATA: FREE)

  • Product code: SSC-110807
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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 22721-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22721-16-0 / 1-(bromomethyl)-2-methyl-4-nitrobenzene

Standard CAS: 22721-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22721-16-0
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])CBr
InChI
InChI=1S/C8H8BrNO2/c1-10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKey
SIAWPBGFCFNHCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.46
TPSA
43.14

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
3.1
Consensus LogP
2.79
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.14

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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