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CAS 1455358-36-7 methyl 1-tert-butyl-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-3-carboxylate molecular structure lightbox
CAS RN: 1455358-36-7

methyl 1-tert-butyl-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-3-carboxylate

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Batchno.20250114 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1455358-36-7
  • Purity/Analytical Methods: >99.0%
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1455358-36-7 / methyl 1-tert-butyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-3-carboxylate

Standard CAS: 1455358-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1455358-36-7
Multi CAS
No
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
SMILES
CC(C)(C)N1C(=O)C(C2=C1N=CC=C2)C(=O)OC
InChI
InChI=1S/C13H16N2O3/c1-13(2,3)15-10-8(6-5-7-14-10)9(11(15)16)12(17)18-4/h5-7,9H,1-4H3
InChIKey
BPGQKZWERCISMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
66.23
TPSA
59.5

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.18

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
2

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