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CAS 1393567-38-8 6-bromo-4-oxo-1H-pyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1393567-38-8

6-bromo-4-oxo-1H-pyridine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1393567-38-8
  • Purity/Analytical Methods: >99.0%
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1393567-38-8 / 6-bromo-4-oxo-1H-pyridine-2-carboxylic acid

Standard CAS: 1393567-38-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1393567-38-8
Multi CAS
No
Molecular Formula
C6H4BrNO3
Molecular Weight
218.000000
Exact Mass
216.937460
SMILES
C1=C(NC(=CC1=O)Br)C(=O)O
InChI
InChI=1S/C6H4BrNO3/c7-5-2-3(9)1-4(8-5)6(10)11/h1-2H,(H,8,9)(H,10,11)
InChIKey
XADIWCJXWHLLGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.72
TPSA
70.16

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.46

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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