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CAS 680208-61-1 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 6-Methoxy-, Methyl ester molecular structure lightbox
CAS RN: 680208-61-1

1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 6-Methoxy-, Methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260209 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS680208-61-1
  • Purity/Analytical Methods: >99.0%
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680208-61-1 / methyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

Standard CAS: 680208-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
680208-61-1
Multi CAS
No
Molecular Formula
C10H10N2O3
Molecular Weight
206.200000
Exact Mass
206.069142
InChI
InChI=1S/C10H10N2O3/c1-14-9-7(10(13)15-2)5-6-3-4-11-8(6)12-9/h3-5H,1-2H3,(H,11,12)
InChIKey
NOQGVEMELSFYPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.99
TPSA
64.21

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.01

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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