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CAS 2007921-24-4 3-bromo-4-(2,4-difluorophenoxy)aniline hydrochloride molecular structure lightbox
CAS RN: 2007921-24-4

3-bromo-4-(2,4-difluorophenoxy)aniline hydrochloride

  • Product code: SSC-094738
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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 2007921-24-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2007921-24-4 / 3-bromo-4-(2,4-difluorophenoxy)aniline;hydrochloride

Standard CAS: 2007921-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2007921-24-4
Multi CAS
No
Molecular Formula
C12H9BrClF2NO
Molecular Weight
336.560000
Exact Mass
334.952410
SMILES
C1=CC(=C(C=C1N)Br)OC2=C(C=C(C=C2)F)F.Cl
InChI
InChI=1S/C12H8BrF2NO.ClH/c13-9-6-8(16)2-4-11(9)17-12-3-1-7(14)5-10(12)15;/h1-6H,16H2;1H
InChIKey
WSKMMCBQLMDCEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.23
TPSA
35.25

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
4.52
Consensus LogP
4.35
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

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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