5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide

• ChemBase ID: 240421
• Molecular Formular: C13H13ClN4O2
• Molecular Mass: 292.72092
• Monoisotopic Mass: 292.07270336
• SMILES: c1(C(=N)N=O)[nH]cc([nH]c1)Oc1cc(c(cc1)Cl)CC
• Canonical SMILES: O=NC(=N)c1c[nH]c(c[nH]1)Oc1ccc(c(c1)CC)Cl
• InChI: InChI=1S/C13H13ClN4O2/c1-2-8-5-9(3-4-10(8)14)20-12-7-16-11(6-17-12)13(15)18-19/h3-7,15-17H,2H2,1H3
• InChIKey: NPLQBDSYVJIPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide
• IUPAC Traditional name: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide
• Synonyms: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide

Database IDs

• MDL Number: MFCD22392136
• PubChem SID: 164296331
• PubChem CID: 71756546

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7780427
• LogD (pH = 7.4): 2.1286933
• Log P: 2.1354268
• Molar Refractivity: 95.8318 cm^3
• Polarizability: 28.566055 Å^3
• Polar Surface Area: 86.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%