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CAS 797060-48-1 1H-Pyrrolo[2,3-b]pyridine-2,5-dicarboxylic acid, 5-Methyl ester molecular structure lightbox
CAS RN: 797060-48-1

1H-Pyrrolo[2,3-b]pyridine-2,5-dicarboxylic acid, 5-Methyl ester

  • Product code: SSC-188833
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 797060-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

797060-48-1 / 5-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Standard CAS: 797060-48-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
797060-48-1
Multi CAS
Yes
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
InChI
InChI=1S/C10H8N2O4/c1-16-10(15)6-2-5-3-7(9(13)14)12-8(5)11-4-6/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
GWGITNPFMIFYGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.39
TPSA
92.28

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

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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