6-amino-1,4-dihydropyrimidin-4-one

• ChemBase ID: 286736
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: O=c1cc([nH]cn1)N
• Canonical SMILES: O=c1nc[nH]c(c1)N
• InChI: InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
• InChIKey: HFMLLTVIMFEQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-1H-pyrimidin-4-one
• Synonyms: 4-Amino-6-hydroxypyrimidine

Database IDs

• CAS Number: 1193-22-2
• MDL Number: MFCD00051502
• PubChem SID: 180672267
• PubChem CID: 70944

CALCULATED PROPERTIES

• Acid pKa: 12.731281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3999885
• LogD (pH = 7.4): -1.3999872
• Log P: -1.3999853
• Molar Refractivity: 37.5952 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: 98%