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

• ChemBase ID: 18790
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1nc2c(c(n1)Br)cc[nH]2
• Canonical SMILES: Brc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
• InChIKey: ZFGUUMUJFWDZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889939-42-8
• MDL Number: MFCD08445698
• PubChem SID: 160982097
• PubChem CID: 23260885

CALCULATED PROPERTIES

• Acid pKa: 13.516025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4529115
• LogD (pH = 7.4): 1.4897429
• Log P: 1.4902341
• Molar Refractivity: 42.2264 cm^3
• Polarizability: 16.00039 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%