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CAS 1196154-61-6 1-(2-Amino-5-bromo-pyridin-3-yl)-ethanone molecular structure lightbox
CAS RN: 1196154-61-6

1-(2-Amino-5-bromo-pyridin-3-yl)-ethanone

  • Product code: SSC-020243
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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: ＞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 1196154-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1196154-61-6 / 1-(2-amino-5-bromo-3-pyridinyl)ethanone

1-(2-AMINO-5-BROMOPYRIDIN-3-YL)ETHANONE | 1-(2-amino-5-bromo-3-pyridyl)ethanone | 1-(2-AMINO-5-BROMOPYRIDIN-3-YL)ETHAN-1-ONE

Standard CAS: 1196154-61-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196154-61-6
Multi CAS
No
Molecular Formula
C7H7BrN2O
Molecular Weight
215.050000
Exact Mass
213.974180
SMILES
CC(=O)C1=C(N=CC(=C1)Br)N
InChI
InChI=1S/C7H7BrN2O/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3,(H2,9,10)
InChIKey
SEKSQHBOPVONLC-UHFFFAOYSA-N
Synonyms
1-(2-AMINO-5-BROMOPYRIDIN-3-YL)ETHANONE 1-(2-amino-5-bromo-3-pyridyl)ethanone 1-(2-AMINO-5-BROMOPYRIDIN-3-YL)ETHAN-1-ONE MFCD13190081 SCHEMBL11992010

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.35
TPSA
55.98

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.4
Consensus LogP
1.49
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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