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CAS 1196155-15-3 6-bromo-2H-pyrano[2,3-b]pyridin-4(3H)-one molecular structure lightbox
CAS RN: 1196155-15-3

6-bromo-2H-pyrano[2,3-b]pyridin-4(3H)-one

  • Product code: SSC-020253
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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 1196155-15-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1196155-15-3 / 6-bromo-2,3-dihydropyrano[2,3-b]pyridin-4-one

6-BROMO-2H,3H,4H-PYRANO[2,3-B]PYRIDIN-4-ONE | 6-bromo-2H,3H,4H-pyrano(2,3-b)pyridin-4-one | RefChem:540805

Standard CAS: 1196155-15-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196155-15-3
Multi CAS
No
Molecular Formula
C8H6BrNO2
Molecular Weight
228.040000
Exact Mass
226.958190
SMILES
C1COC2=C(C1=O)C=C(C=N2)Br
InChI
InChI=1S/C8H6BrNO2/c9-5-3-6-7(11)1-2-12-8(6)10-4-5/h3-4H,1-2H2
InChIKey
WBLGHRGVFAGBAR-UHFFFAOYSA-N
Synonyms
6-BROMO-2H,3H,4H-PYRANO[2,3-B]PYRIDIN-4-ONE 6-bromo-2H,3H,4H-pyrano(2,3-b)pyridin-4-one RefChem:540805 844-419-4 6-BROMO-2H-PYRANO[2,3-B]PYRIDIN-4(3H)-ONE

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
46.38
TPSA
39.19

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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