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CAS 1956306-66-3 4-(4-Fluorobenzyl)-3-Oxo-3,4-Dihydropyrazine-2-Carboxylic Acid(WXC01551) molecular structure lightbox
CAS RN: 1956306-66-3

4-(4-Fluorobenzyl)-3-Oxo-3,4-Dihydropyrazine-2-Carboxylic Acid(WXC01551)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1956306-66-3
  • Purity/Analytical Methods: >99.0%
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1956306-66-3 / 4-[(4-fluorophenyl)methyl]-3-oxopyrazine-2-carboxylic acid

Standard CAS: 1956306-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956306-66-3
Multi CAS
No
Molecular Formula
C12H9FN2O3
Molecular Weight
248.210000
Exact Mass
248.059720
SMILES
C1=CC(=CC=C1CN2C=CN=C(C2=O)C(=O)O)F
InChI
InChI=1S/C12H9FN2O3/c13-9-3-1-8(2-4-9)7-15-6-5-14-10(11(15)16)12(17)18/h1-6H,7H2,(H,17,18)
InChIKey
QHQFGXKEAISFAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.96
TPSA
72.19

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
1.6
Consensus LogP
1.24
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.43

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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