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CAS 1224846-10-9 Methyl 5′-Methyl-5-(1,3-thiazol-2-yl)-2,3′-bipyridine-4-carboxylate molecular structure lightbox
CAS RN: 1224846-10-9

Methyl 5′-Methyl-5-(1,3-thiazol-2-yl)-2,3′-bipyridine-4-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250707 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1224846-10-9
  • Purity/Analytical Methods: >99.0%
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1224846-10-9 / methyl 2-(5-methyl-3-pyridinyl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxylate

Standard CAS: 1224846-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1224846-10-9
Multi CAS
No
Molecular Formula
C16H13N3O2S
Molecular Weight
311.400000
Exact Mass
311.072848
SMILES
CC1=CC(=CN=C1)C2=NC=C(C(=C2)C(=O)OC)C3=NC=CS3
InChI
InChI=1S/C16H13N3O2S/c1-10-5-11(8-17-7-10)14-6-12(16(20)21-2)13(9-19-14)15-18-3-4-22-15/h3-9H,1-2H3
InChIKey
PRCPFDYJARDFKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
84.65
TPSA
64.97

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
2.4
Consensus LogP
2.91
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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