imidazo[1,2-a]pyrimidine

• ChemBase ID: 42701
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c12n(cccn2)ccn1
• Canonical SMILES: c1ccn2c(n1)ncc2
• InChI: InChI=1S/C6H5N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H
• InChIKey: INSWZAQOISIYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: imidazo[1,2-a]pyrimidine
• Synonyms: Imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 274-95-3
• MDL Number: MFCD06245377
• PubChem SID: 162047464
• PubChem CID: 577018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19777307
• LogD (pH = 7.4): -0.19276935
• Log P: -0.1927051
• Molar Refractivity: 34.7896 cm^3
• Polarizability: 12.406762 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%