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

• ChemBase ID: 54925
• Molecular Formular: C6H4BrClN4
• Molecular Mass: 247.47976
• Monoisotopic Mass: 245.93078583
• SMILES: c1(nc2c(c(n1)Cl)[nH]c(c2)Br)N
• Canonical SMILES: Nc1nc2cc([nH]c2c(n1)Cl)Br
• InChI: InChI=1S/C6H4BrClN4/c7-3-1-2-4(11-3)5(8)12-6(9)10-2/h1,11H,(H2,9,10,12)
• InChIKey: DCJHUDXSTBWLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: 6-Bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD19105255
• PubChem SID: 162059688
• PubChem CID: 56773435

CALCULATED PROPERTIES

• Acid pKa: 11.669243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6773852
• LogD (pH = 7.4): 1.6775154
• Log P: 1.6775378
• Molar Refractivity: 51.3541 cm^3
• Polarizability: 19.810331 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: >95%