3-amino-1,2-dihydropyrazin-2-one

• ChemBase ID: 286717
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: O=c1[nH]ccnc1N
• Canonical SMILES: O=c1[nH]ccnc1N
• InChI: InChI=1S/C4H5N3O/c5-3-4(8)7-2-1-6-3/h1-2H,(H2,5,6)(H,7,8)
• InChIKey: KQLHRXQKORXSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-amino-1H-pyrazin-2-one
• Synonyms: 2-Amino-3-hydroxypyrazine; 3-AMINO-2(1H)-PYRAZINONE

Database IDs

• CAS Number: 43029-19-2
• MDL Number: MFCD01646052
• PubChem SID: 180672248
• PubChem CID: 319470

CALCULATED PROPERTIES

• Acid pKa: 10.479271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3851097
• LogD (pH = 7.4): -1.1774656
• Log P: -1.1737165
• Molar Refractivity: 27.4642 cm^3
• Polarizability: 10.264828 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%