1H,5H-imidazo[1,2-c]pyrimidin-5-one

• ChemBase ID: 15523
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1(=O)n2c(ccn1)[nH]cc2
• Canonical SMILES: O=c1nccc2n1cc[nH]2
• InChI: InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4,7H
• InChIKey: HVPQJGPSDXISJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,5H-imidazo[1,2-c]pyrimidin-5-one
• IUPAC Traditional name: 1H-imidazo[1,2-c]pyrimidin-5-one
• Synonyms: Imidazo[1,2-c]pyrimidin-5(1H)-one; 1,5-Dihydro-5-oxoimidazo[1,2-c]pyrimidine

Database IDs

• CAS Number: 849035-92-3
• MDL Number: MFCD06800801
• PubChem SID: 160978830
• PubChem CID: 124300

CALCULATED PROPERTIES

• Acid pKa: 15.552443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3092466
• LogD (pH = 7.4): -0.30466813
• Log P: -0.30460945
• Molar Refractivity: 45.0947 cm^3
• Polarizability: 12.953322 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271-274°C(dec); 280-281°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%