5H,8H-imidazo[1,2-a]pyrimidin-5-one

• ChemBase ID: 61902
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n12c(ncc2)[nH]ccc1=O
• Canonical SMILES: O=c1cc[nH]c2n1ccn2
• InChI: InChI=1S/C6H5N3O/c10-5-1-2-7-6-8-3-4-9(5)6/h1-4H,(H,7,8)
• InChIKey: UUHMFGQYTIQQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,8H-imidazo[1,2-a]pyrimidin-5-one
• IUPAC Traditional name: 8H-imidazo[1,2-a]pyrimidin-5-one
• Synonyms: 5H,8H-Imidazo[1,2-a]pyrimidin-5-one

Database IDs

• CAS Number: 55662-68-5
• MDL Number: MFCD19216604
• PubChem SID: 162027641
• PubChem CID: 12258611

CALCULATED PROPERTIES

• Acid pKa: 11.206515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2778592
• LogD (pH = 7.4): 0.27780697
• Log P: 0.27787152
• Molar Refractivity: 36.3143 cm^3
• Polarizability: 12.922993 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%