1H,2H-pyrrolo[1,2-a]pyrazin-1-one

• ChemBase ID: 64933
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: [nH]1ccn2c(c1=O)ccc2
• Canonical SMILES: O=c1[nH]ccn2c1ccc2
• InChI: InChI=1S/C7H6N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h1-5H,(H,8,10)
• InChIKey: LFASPBCAVCUZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-pyrrolo[1,2-a]pyrazin-1-one
• IUPAC Traditional name: 2H-pyrrolo[1,2-a]pyrazin-1-one
• Synonyms: Pyrrolo[1,2-a]pyrazin-1(2H)-one

Database IDs

• CAS Number: 136927-63-4
• MDL Number: MFCD09834911
• PubChem SID: 162030672
• PubChem CID: 15662088

CALCULATED PROPERTIES

• Acid pKa: 12.394308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4578633
• LogD (pH = 7.4): 0.45785946
• Log P: 0.45786336
• Molar Refractivity: 36.9747 cm^3
• Polarizability: 13.666174 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%