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CAS 209961-11-5 4-[(pyrazin-2-ylcarbonyl)amino]butanoic acid molecular structure lightbox
CAS RN: 209961-11-5

4-[(pyrazin-2-ylcarbonyl)amino]butanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS209961-11-5
  • Purity/Analytical Methods: >99.0%
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209961-11-5 / 4-(pyrazine-2-carbonylamino)butanoic acid

Standard CAS: 209961-11-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209961-11-5
Multi CAS
No
Molecular Formula
C9H11N3O3
Molecular Weight
209.200000
Exact Mass
209.080041
SMILES
C1=CN=C(C=N1)C(=O)NCCCC(=O)O
InChI
InChI=1S/C9H11N3O3/c13-8(14)2-1-3-12-9(15)7-6-10-4-5-11-7/h4-6H,1-3H2,(H,12,15)(H,13,14)
InChIKey
JMTGXCCHKKUBKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.24
TPSA
92.18

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
-0.8
Consensus LogP
-0.22
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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