2-{pyrido[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid

• ChemBase ID: 114103
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c12c(ncnc1nccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncnc2c1cccn2
• InChI: InChI=1S/C9H7N3O2S/c13-7(14)4-15-9-6-2-1-3-10-8(6)11-5-12-9/h1-3,5H,4H2,(H,13,14)
• InChIKey: XMDPQSNDCYOIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{pyrido[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid
• IUPAC Traditional name: {pyrido[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid
• Synonyms: (pyrido[2,3-{d}]pyrimidin-4-ylthio)acetic acid

Database IDs

• MDL Number: MFCD16652643
• PubChem SID: 162099121
• PubChem CID: 33675947

CALCULATED PROPERTIES

• Acid pKa: 2.8554654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2121519
• LogD (pH = 7.4): -2.489673
• Log P: -0.055554386
• Molar Refractivity: 57.521 cm^3
• Polarizability: 21.78253 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.444

Product Information

• Purity: 95+%