5-bromo-1H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 287658
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: Brc1cnc2[nH]cnc(N)c12
• Canonical SMILES: Brc1cnc2c1c(N)nc[nH]2
• InChI: InChI=1S/C6H5BrN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
• InChIKey: XBMGMUJNRRQVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 4-Amino-5-bromopyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 22276-99-9
• PubChem SID: 180673189
• PubChem CID: 5491797

CALCULATED PROPERTIES

• Acid pKa: 7.9237185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5561848
• LogD (pH = 7.4): 0.4570247
• Log P: 0.5577275
• Molar Refractivity: 45.7729 cm^3
• Polarizability: 17.113049 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%