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CAS 1160923-97-6 5-Bromo-4-hydroxynicotinonitrile molecular structure lightbox
CAS RN: 1160923-97-6

5-Bromo-4-hydroxynicotinonitrile

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Batchno.20250519 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1160923-97-6
  • Purity/Analytical Methods: >99.0%
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1160923-97-6 / 5-bromo-4-oxo-1H-pyridine-3-carbonitrile

5-Bromo-4-hydroxynicotinonitrile | 3-Pyridinecarbonitrile, 5-bromo-1,4-dihydro-4-oxo- | 5-bromo-4-oxo-1,4-dihydropyridine-3-carbonitrile

Standard CAS: 1160923-97-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1160923-97-6
Multi CAS
Yes
Molecular Formula
C6H3BrN2O
Molecular Weight
199.000000
Exact Mass
197.942880
SMILES
C1=C(C(=O)C(=CN1)Br)C#N
InChI
InChI=1S/C6H3BrN2O/c7-5-3-9-2-4(1-8)6(5)10/h2-3H,(H,9,10)
InChIKey
JJNPXAFLCPYPCD-UHFFFAOYSA-N
Synonyms
5-Bromo-4-hydroxynicotinonitrile 3-Pyridinecarbonitrile, 5-bromo-1,4-dihydro-4-oxo- 5-bromo-4-oxo-1,4-dihydropyridine-3-carbonitrile MFCD28735815 5-bromo-4-oxo-1H-pyridine-3-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.48
TPSA
56.65

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1
Consensus LogP
0.97
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-3.22

Drug-likeness / Medicinal Chemistry

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

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