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

• ChemBase ID: 289368
• Molecular Formular: C7H5BrClN3
• Molecular Mass: 246.4917
• Monoisotopic Mass: 244.93553686
• SMILES: Cc1nc2c(c(Br)c[nH]2)c(Cl)n1
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]cc2Br
• InChI: InChI=1S/C7H5BrClN3/c1-3-11-6(9)5-4(8)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
• InChIKey: XGBXHIJPFPEGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1111237-76-3
• PubChem SID: 180674899
• PubChem CID: 59442280

CALCULATED PROPERTIES

• Acid pKa: 11.856352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.657134
• LogD (pH = 7.4): 2.6571407
• Log P: 2.6571555
• Molar Refractivity: 51.8747 cm^3
• Polarizability: 19.734766 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%