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CAS 176100-76-8 6-HYDROXY-2-(4-NITROPHENYL)-4(3H)-PYRIMIDINONE molecular structure lightbox
CAS RN: 176100-76-8

6-HYDROXY-2-(4-NITROPHENYL)-4(3H)-PYRIMIDINONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS176100-76-8
  • Purity/Analytical Methods: >99.0%
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176100-76-8 / 4-hydroxy-2-(4-nitrophenyl)-1H-pyrimidin-6-one

Standard CAS: 176100-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176100-76-8
Multi CAS
No
Molecular Formula
C10H7N3O4
Molecular Weight
233.180000
Exact Mass
233.043656
SMILES
C1=CC(=CC=C1C2=NC(=CC(=O)N2)O)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O4/c14-8-5-9(15)12-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-5H,(H2,11,12,14,15)
InChIKey
MNINNJHSPYLEKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
58.61
TPSA
109.12

LogP / Solubility

WLOGP
1.05
MLOGP
0.93
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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

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