5-bromo-4-methoxy-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 71393
• Molecular Formular: C8H8BrN3O
• Molecular Mass: 242.07262
• Monoisotopic Mass: 240.98507389
• SMILES: c12c(n(cc1Br)C)ncnc2OC
• Canonical SMILES: COc1ncnc2c1c(Br)cn2C
• InChI: InChI=1S/C8H8BrN3O/c1-12-3-5(9)6-7(12)10-4-11-8(6)13-2/h3-4H,1-2H3
• InChIKey: IKFLTSHIUZFYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-bromo-4-methoxy-7-methylpyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Bromo-4-methoxy-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD22383939
• PubChem SID: 162036983
• PubChem CID: 71299223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9374013
• LogD (pH = 7.4): 1.9450758
• Log P: 1.9451745
• Molar Refractivity: 53.0576 cm^3
• Polarizability: 20.253994 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%