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CAS 1196152-59-6 1-(2-broMo-5-hydroxypyridin-4-yl)ethanone molecular structure lightbox
CAS RN: 1196152-59-6

1-(2-broMo-5-hydroxypyridin-4-yl)ethanone

  • Product code: SSC-020212
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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 1196152-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1196152-59-6 / 1-(2-bromo-5-hydroxy-4-pyridinyl)ethanone

1-(2-BROMO-5-HYDROXYPYRIDIN-4-YL)ETHAN-1-ONE | RefChem:421581 | 853-172-1

Standard CAS: 1196152-59-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196152-59-6
Multi CAS
No
Molecular Formula
C7H6BrNO2
Molecular Weight
216.030000
Exact Mass
214.958190
SMILES
CC(=O)C1=CC(=NC=C1O)Br
InChI
InChI=1S/C7H6BrNO2/c1-4(10)5-2-7(8)9-3-6(5)11/h2-3,11H,1H3
InChIKey
PQJJPTARULSWAN-UHFFFAOYSA-N
Synonyms
1-(2-BROMO-5-HYDROXYPYRIDIN-4-YL)ETHAN-1-ONE RefChem:421581 853-172-1 1-(2-BROMO-5-HYDROXYPYRIDIN-4-YL)ETHANONE 1-(2-Bromo-5-hydroxy-4-pyridyl)ethanone

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
43.61
TPSA
50.19

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.79

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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