5H,6H,7H,8H-imidazo[1,2-a]pyrimidine

• ChemBase ID: 117284
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c12n(ccn1)CCCN2
• Canonical SMILES: C1CCn2c(N1)ncc2
• InChI: InChI=1S/C6H9N3/c1-2-7-6-8-3-5-9(6)4-1/h3,5H,1-2,4H2,(H,7,8)
• InChIKey: VCZBRPRKZKPDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
• Synonyms: 5,6,7,8-Tetrahydro-imidazo[1,2-a]pyrimidine; 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 67139-22-4
• MDL Number: MFCD08273903
• PubChem SID: 162101969
• PubChem CID: 12438602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9361678
• LogD (pH = 7.4): -0.45679203
• Log P: 0.123914786
• Molar Refractivity: 36.473 cm^3
• Polarizability: 13.000578 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 0.136
• Hydrophobicity(logP): 0.553

Product Information

• Purity: 95%; 95+%