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CAS 61858-39-7 2-AMINO-1-(3-BROMO-PHENYL)-ETHANONE HYDROCHLORIDE molecular structure lightbox
CAS RN: 61858-39-7

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

  • Product code: SSC-170831
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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: 0.1g, 0.25g, 1g, 5g
  • 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 61858-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

61858-39-7 / 2-amino-1-(3-bromophenyl)ethanone;hydrochloride

Standard CAS: 61858-39-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61858-39-7
Multi CAS
Yes
Molecular Formula
C8H9BRCLNO
Molecular Weight
250.520000
Exact Mass
248.955600
InChI
InChI=1S/C8H8BrNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey
UBJDGVBOZSLUCW-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
1
Molar refractivity
54.77
TPSA
43.09

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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