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CAS 258497-48-2 Methyl 6-([(2-methyl-2-propanyl)oxy]carbonylamino)-2-pyridinecarboxylate molecular structure lightbox
CAS RN: 258497-48-2

Methyl 6-([(2-methyl-2-propanyl)oxy]carbonylamino)-2-pyridinecarboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: LINM929299
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258497-48-2 / methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

Standard CAS: 258497-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258497-48-2
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=N1)C(=O)OC
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-7-5-6-8(13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
InChIKey
SSXZSQHXBWITRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.43
TPSA
77.52

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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