6-chloro-1,2-dihydropyrazin-2-one

• ChemBase ID: 59281
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(=O)cncc([nH]1)Cl
• Canonical SMILES: Clc1cncc(=O)[nH]1
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-6-2-4(8)7-3/h1-2H,(H,7,8)
• InChIKey: SKZXVUPFUHQWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 6-chloro-1H-pyrazin-2-one
• Synonyms: 6-Chloropyrazin-2(1H)-one

Database IDs

• MDL Number: MFCD18064607
• PubChem SID: 162064044
• PubChem CID: 22607684

CALCULATED PROPERTIES

• Acid pKa: 8.571347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37512067
• LogD (pH = 7.4): 0.3504456
• Log P: 0.3754471
• Molar Refractivity: 39.4315 cm^3
• Polarizability: 11.032801 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false