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CAS 701214-00-8 1H-Pyrrolo[2,3-c]pyridine-3-acetic acid, 4-Methoxy-7-(3-Methyl-1H-1,2,4-triazol-1-yl)-α-oxo-, Methyl ester molecular structure lightbox
CAS RN: 701214-00-8

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS701214-00-8
  • Purity/Analytical Methods: >99.0%
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701214-00-8 / methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate

Standard CAS: 701214-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
701214-00-8
Multi CAS
No
Molecular Formula
C14H13N5O4
Molecular Weight
315.280000
Exact Mass
315.096754
InChI
InChI=1S/C14H13N5O4/c1-7-17-6-19(18-7)13-11-10(9(22-2)5-16-13)8(4-15-11)12(20)14(21)23-3/h4-6,15H,1-3H3
InChIKey
TYXANDXLKOYDQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
78.65
TPSA
111.99

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
1.2
Consensus LogP
0.92
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-4.06

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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