2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one hydroiodide

• ChemBase ID: 268571
• Molecular Formular: C6H10IN3O
• Molecular Mass: 267.06757
• Monoisotopic Mass: 266.98685996
• SMILES: N12C(=NCC2)NCCC1=O.I
• Canonical SMILES: O=C1CCNC2=NCCN12.I
• InChI: InChI=1S/C6H9N3O.HI/c10-5-1-2-7-6-8-3-4-9(5)6;/h1-4H2,(H,7,8);1H
• InChIKey: MTSPKCRHDGSOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one hydroiodide
• IUPAC Traditional name: 2H,3H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one hydroiodide
• Synonyms: 2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one hydroiodide

Database IDs

• MDL Number: MFCD16622150
• PubChem SID: 164324481
• PubChem CID: 13492735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.032627
• LogD (pH = 7.4): -0.89575744
• Log P: -0.813619
• Molar Refractivity: 35.627 cm^3
• Polarizability: 13.453091 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.801

Product Information

• Purity: 95%