7-bromo-5H-pyrrolo[3,2-d]pyrimidin-4-amine

• ChemBase ID: 54900
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c1nc2c(c(n1)N)[nH]cc2Br
• Canonical SMILES: Brc1c[nH]c2c1ncnc2N
• InChI: InChI=1S/C6H5BrN4/c7-3-1-9-5-4(3)10-2-11-6(5)8/h1-2,9H,(H2,8,10,11)
• InChIKey: SKJNVSMBUJLYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-bromo-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• Synonyms: 7-Bromo-5H-pyrrolo[3,2-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD19105243
• PubChem SID: 162059663
• PubChem CID: 56773422

CALCULATED PROPERTIES

• Acid pKa: 12.567444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8520939
• LogD (pH = 7.4): 1.0650756
• Log P: 1.068632
• Molar Refractivity: 46.0735 cm^3
• Polarizability: 17.733046 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%