3-chloro-1-methyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 268970
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(=O)c(nccn1C)Cl
• Canonical SMILES: Cn1ccnc(c1=O)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-3-2-7-4(6)5(8)9/h2-3H,1H3
• InChIKey: DKRZOECINQAWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-chloro-1-methylpyrazin-2-one
• Synonyms: 3-chloro-1-methyl-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD20501894
• PubChem SID: 164324880
• PubChem CID: 54592565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33306506
• LogD (pH = 7.4): 0.33306506
• Log P: 0.33306506
• Molar Refractivity: 34.2751 cm^3
• Polarizability: 12.856611 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%