1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one

• ChemBase ID: 68309
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c12C(=O)NCCn1ccc2
• Canonical SMILES: O=C1NCCn2c1ccc2
• InChI: InChI=1S/C7H8N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h1-2,4H,3,5H2,(H,8,10)
• InChIKey: CKDOLMXYCOTPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
• IUPAC Traditional name: 2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
• Synonyms: 3,4-Dihydropyrrolo[1,2-a]pyrazin-1(2H)-one

Database IDs

• CAS Number: 54906-42-2
• MDL Number: MFCD09832035
• PubChem SID: 162034041
• PubChem CID: 5325225

CALCULATED PROPERTIES

• Acid pKa: 15.50326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.099598475
• LogD (pH = 7.4): 0.099598534
• Log P: 0.099598534
• Molar Refractivity: 37.5971 cm^3
• Polarizability: 13.841394 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+%