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CAS 89985-51-3 1-[6-(3-Oxo-butyryl)-pyridin-2-yl]-butane-1,3-dione molecular structure lightbox
CAS RN: 89985-51-3

1-[6-(3-Oxo-butyryl)-pyridin-2-yl]-butane-1,3-dione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINO927305
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89985-51-3 / 1-[6-(3-oxobutanoyl)-2-pyridinyl]butane-1,3-dione

Standard CAS: 89985-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89985-51-3
Multi CAS
Yes
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
InChI
InChI=1S/C13H13NO4/c1-8(15)6-12(17)10-4-3-5-11(14-10)13(18)7-9(2)16/h3-5H,6-7H2,1-2H3
InChIKey
UZGNAPKMNVTVPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
63.49
TPSA
81.17

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
0.6
Consensus LogP
1.08
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-3.23

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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