3-(2-methoxyethyl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 253188
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: n1(c(nc2c(c1=O)cccn2)S)CCOC
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)cccn2
• InChI: InChI=1S/C10H11N3O2S/c1-15-6-5-13-9(14)7-3-2-4-11-8(7)12-10(13)16/h2-4H,5-6H2,1H3,(H,11,12,16)
• InChIKey: AOIBLZXGLOLRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-methoxyethyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(2-methoxyethyl)pyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD08729246
• PubChem SID: 164309098
• PubChem CID: 3244420

CALCULATED PROPERTIES

• Acid pKa: 6.257919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.249366
• LogD (pH = 7.4): 0.44210336
• Log P: 1.3138376
• Molar Refractivity: 64.755 cm^3
• Polarizability: 23.439404 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%