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

• ChemBase ID: 283207
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(c(=O)[nH]ccn1)Cl
• Canonical SMILES: O=c1[nH]ccnc1Cl
• InChI: InChI=1S/C4H3ClN2O/c5-3-4(8)7-2-1-6-3/h1-2H,(H,7,8)
• InChIKey: GRTBIIMNXROPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-chloro-1H-pyrazin-2-one
• Synonyms: 3-chloro-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD05722604
• PubChem SID: 180668738
• PubChem CID: 22605826

CALCULATED PROPERTIES

• Acid pKa: 9.376077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10933781
• LogD (pH = 7.4): 0.10534718
• Log P: 0.10938899
• Molar Refractivity: 29.3784 cm^3
• Polarizability: 11.045886 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.499

Product Information

• Purity: 95%