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CAS 4192-31-8 4-(PYRID-3-YL)-4-OXO-BUTYRIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 4192-31-8

4-(PYRID-3-YL)-4-OXO-BUTYRIC ACID HYDROCHLORIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4192-31-8
  • Purity/Analytical Methods: >99.0%
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4192-31-8 / 4-oxo-4-pyridin-3-ylbutanoic acid

Standard CAS: 4192-31-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4192-31-8
Multi CAS
Yes
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
InChI
InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKey
JGSUNMCABQUBOY-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.44
TPSA
67.26

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
-0.1
Consensus LogP
0.67
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-3.01

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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