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CAS 118543-96-7 Pyrazinecarboxylic acid, 5-acetyl- (9CI) molecular structure lightbox
CAS RN: 118543-96-7

Pyrazinecarboxylic acid, 5-acetyl- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250814 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118543-96-7
  • Purity/Analytical Methods: >99.0%
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118543-96-7 / 5-acetylpyrazine-2-carboxylic acid

5-Acetylpyrazine-2-carboxylic acid | DTXSID40665298 | RefChem:300840

Standard CAS: 118543-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118543-96-7
Multi CAS
No
Molecular Formula
C7H6N2O3
Molecular Weight
166.130000
Exact Mass
166.037842
SMILES
CC(=O)C1=CN=C(C=N1)C(=O)O
InChI
InChI=1S/C7H6N2O3/c1-4(10)5-2-9-6(3-8-5)7(11)12/h2-3H,1H3,(H,11,12)
InChIKey
HMUCEWYEXBWAGY-UHFFFAOYSA-N
Synonyms
5-Acetylpyrazine-2-carboxylic acid DTXSID40665298 RefChem:300840 DTXCID80616047 MFCD18377786

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39
TPSA
80.15

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
-0.3
Consensus LogP
0.14
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.47

Drug-likeness / Medicinal Chemistry

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

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