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CAS 1456693-01-8 (R)-benzyl 2-isopropyl-3-oxo-3,4-dihydropyrazine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 1456693-01-8

(R)-benzyl 2-isopropyl-3-oxo-3,4-dihydropyrazine-1(2H)-carboxylate

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Batchno.20260602 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1456693-01-8
  • Purity/Analytical Methods: >99.0%
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1456693-01-8 / benzyl (3R)-2-oxo-3-propan-2-yl-1,3-dihydropyrazine-4-carboxylate

Standard CAS: 1456693-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1456693-01-8
Multi CAS
No
Molecular Formula
C15H18N2O3
Molecular Weight
274.310000
Exact Mass
274.131742
SMILES
CC(C)[C@@H]1C(=O)NC=CN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O3/c1-11(2)13-14(18)16-8-9-17(13)15(19)20-10-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3,(H,16,18)/t13-/m1/s1
InChIKey
HAKVWTIORVDKDC-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.37
TPSA
58.64

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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