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CAS 1045856-81-2 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-Methoxy-, ethyl ester molecular structure lightbox
CAS RN: 1045856-81-2

1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-Methoxy-, ethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1045856-81-2
  • Purity/Analytical Methods: >99.0%
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1045856-81-2 / ethyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Ethyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-methoxy-, ethyl ester | MFCD15529007

Standard CAS: 1045856-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045856-81-2
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
CCOC(=O)C1=CC2=CC(=CN=C2N1)OC
InChI
InChI=1S/C11H12N2O3/c1-3-16-11(14)9-5-7-4-8(15-2)6-12-10(7)13-9/h4-6H,3H2,1-2H3,(H,12,13)
InChIKey
IAFMEMVTCGKXEB-UHFFFAOYSA-N
Synonyms
Ethyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-methoxy-, ethyl ester MFCD15529007 SCHEMBL3099393 IAFMEMVTCGKXEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.6
TPSA
64.21

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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