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CAS 23957-21-3 4-BROMO-2,6-DIMETHOXYBENZENAMINE molecular structure lightbox
CAS RN: 23957-21-3

4-BROMO-2,6-DIMETHOXYBENZENAMINE

  • Product code: SSC-116914
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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 23957-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

23957-21-3 / 4-bromo-2,6-dimethoxyaniline

Standard CAS: 23957-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23957-21-3
Multi CAS
No
Molecular Formula
C8H10BrNO2
Molecular Weight
232.070000
Exact Mass
230.989490
SMILES
COC1=CC(=CC(=C1N)OC)Br
InChI
InChI=1S/C8H10BrNO2/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,10H2,1-2H3
InChIKey
UJGUWWZOHPAMAJ-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
3
H-bond donors
1
Molar refractivity
51.66
TPSA
44.48

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.68

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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