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CAS 676491-47-7 1H-Pyrrolo[2,3-c]pyridine-3-acetic acid, 4-Methoxy-7-(3-Methyl-1H-1,2,4-triazol-1-yl)-α-oxo- molecular structure lightbox
CAS RN: 676491-47-7

1H-Pyrrolo[2,3-c]pyridine-3-acetic acid, 4-Methoxy-7-(3-Methyl-1H-1,2,4-triazol-1-yl)-α-oxo-

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Batchno.20250826 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS676491-47-7
  • Purity/Analytical Methods: >99.0%
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676491-47-7 / 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

Standard CAS: 676491-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
676491-47-7
Multi CAS
Yes
Molecular Formula
C13H11N5O4
Molecular Weight
301.260000
Exact Mass
301.081104
InChI
InChI=1S/C13H11N5O4/c1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21/h3-5,14H,1-2H3,(H,20,21)
InChIKey
GQHBPAXZVTUKID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
74.27
TPSA
122.99

LogP / Solubility

WLOGP
0.73
MLOGP
0.65
XLogP3
0.8
Consensus LogP
0.73
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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