4-methoxy-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 15525
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c1(nc2c(c(n1)OC)cc[nH]2)SC
• Canonical SMILES: COc1nc(SC)nc2c1cc[nH]2
• InChI: InChI=1S/C8H9N3OS/c1-12-7-5-3-4-9-6(5)10-8(11-7)13-2/h3-4H,1-2H3,(H,9,10,11)
• InChIKey: JQXZEEDISDHTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-methoxy-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Methoxy-2-methylsulfanyl-7H-pyrrolo(2,3-d)pyrimidine; 4-Methoxy-2-methylsulphanyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 29877-76-7
• MDL Number: MFCD02668264
• PubChem SID: 160978832
• PubChem CID: 5381876

CALCULATED PROPERTIES

• Acid pKa: 12.684023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2586236
• LogD (pH = 7.4): 2.2597325
• Log P: 2.259749
• Molar Refractivity: 53.243 cm^3
• Polarizability: 20.529282 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C; 214-216°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%