2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidine

• ChemBase ID: 67797
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(nc2c(c(n1)OC)[nH]cc2)OC
• Canonical SMILES: COc1nc(OC)c2c(n1)cc[nH]2
• InChI: InChI=1S/C8H9N3O2/c1-12-7-6-5(3-4-9-6)10-8(11-7)13-2/h3-4,9H,1-2H3
• InChIKey: GXIYYDQWNQWIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidine
• Synonyms: 2,4-Dimethoxy-5H-pyrrolo[3,2-d]pyrimidine

Database IDs

• CAS Number: 84538-40-9
• MDL Number: MFCD12406107
• PubChem SID: 162033532
• PubChem CID: 5324418

CALCULATED PROPERTIES

• Acid pKa: 12.822918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4921279
• LogD (pH = 7.4): 1.4922457
• Log P: 1.4922488
• Molar Refractivity: 46.6227 cm^3
• Polarizability: 18.812868 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%