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

• ChemBase ID: 54924
• Molecular Formular: C6H4BrClN4
• Molecular Mass: 247.47976
• Monoisotopic Mass: 245.93078583
• SMILES: c1(nc2c(c(n1)Cl)[nH]cc2Br)N
• Canonical SMILES: Nc1nc(Cl)c2c(n1)c(Br)c[nH]2
• InChI: InChI=1S/C6H4BrClN4/c7-2-1-10-4-3(2)11-6(9)12-5(4)8/h1,10H,(H2,9,11,12)
• InChIKey: BGSFYHGOAANXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19105254
• PubChem SID: 162059687
• PubChem CID: 56773434

CALCULATED PROPERTIES

• Acid pKa: 12.383733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9771329
• LogD (pH = 7.4): 1.9771774
• Log P: 1.9771823
• Molar Refractivity: 51.5721 cm^3
• Polarizability: 19.78061 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%