2-(sulfanylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 260841
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n12c(nc(cc1=O)CS)cccc2
• Canonical SMILES: SCc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C9H8N2OS/c12-9-5-7(6-13)10-8-3-1-2-4-11(8)9/h1-5,13H,6H2
• InChIKey: KUFCXHYHIPEVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(sulfanylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(sulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(sulfanylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09817354
• PubChem SID: 164316751
• PubChem CID: 24688802

CALCULATED PROPERTIES

• Acid pKa: 9.757853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7886657
• LogD (pH = 7.4): 0.786927
• Log P: 0.788691
• Molar Refractivity: 56.4745 cm^3
• Polarizability: 20.120956 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%