2H,3H,4H-pyrido[1,2-a]pyrimidin-2-one

• ChemBase ID: 158465
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1Cn2ccccc2=NC1=O
• Canonical SMILES: O=C1CCn2c(=N1)cccc2
• InChI: InChI=1S/C8H8N2O/c11-8-4-6-10-5-2-1-3-7(10)9-8/h1-3,5H,4,6H2
• InChIKey: XQIOBBHIEUGFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[1,2-a]pyrimidin-2-one
• IUPAC Traditional name: 3H,4H-pyrido[1,2-a]pyrimidin-2-one
• Synonyms: 3,4-Dihydro-2-pyridol[1,2-a]pyrimidinone; 3,4-二氢-2H-吡啶并[1,2-D]嘧啶-2-酮

Database IDs

• CAS Number: 5439-14-5
• EC Number: 226-618-2
• MDL Number: MFCD00042798
• Beilstein Number: 3667723
• PubChem SID: 162252601; 24863247
• PubChem CID: 79500

CALCULATED PROPERTIES

• Acid pKa: 18.290598
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2646654
• LogD (pH = 7.4): -0.26465392
• Log P: -0.26465377
• Molar Refractivity: 42.9033 cm^3
• Polarizability: 15.465536 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (NT)
• Grade: for GC derivatization
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - 37360

Other Notes
A very effective non-basic hydrogen halide captor in various reactions1,2,3; Proton sponge for glycosylations4
Packaging
10 g in glass bottle