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CAS 2624139-72-4 methyl 6-(dimethylphosphoryl)pyridine-3-carboxylate molecular structure lightbox
CAS RN: 2624139-72-4

methyl 6-(dimethylphosphoryl)pyridine-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250629 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2624139-72-4
  • Purity/Analytical Methods: >99.0%
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2624139-72-4 / methyl 6-dimethylphosphorylpyridine-3-carboxylate

Standard CAS: 2624139-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2624139-72-4
Multi CAS
No
Molecular Formula
C9H12NO3P
Molecular Weight
213.170000
Exact Mass
213.055480
SMILES
COC(=O)C1=CN=C(C=C1)P(=O)(C)C
InChI
InChI=1S/C9H12NO3P/c1-13-9(11)7-4-5-8(10-6-7)14(2,3)12/h4-6H,1-3H3
InChIKey
WLQDBCXVBKGRSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.67
TPSA
56.26

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.1
Consensus LogP
0.73
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.23

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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