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CAS 57946-55-1 1-(3-AMINO-PHENYL)-2-BROMO-ETHANONE molecular structure lightbox
CAS RN: 57946-55-1

1-(3-AMINO-PHENYL)-2-BROMO-ETHANONE

  • Product code: SSC-166136
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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 57946-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

57946-55-1 / 1-(3-aminophenyl)-2-bromoethanone

Standard CAS: 57946-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57946-55-1
Multi CAS
No
Molecular Formula
BC8H8ORn
Molecular Weight
214.060000
Exact Mass
212.978930
InChI
InChI=1S/C8H8BrNO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5,10H2
InChIKey
GCXPRJDKXBACNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.98
TPSA
43.09

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.71

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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