1-(5-bromopyrimidin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 813240
• Molecular Formular: C9H6BrN3O
• Molecular Mass: 252.06744
• Monoisotopic Mass: 250.96942383
• SMILES: n1(c(ccc1)C=O)c1ncc(cn1)Br
• Canonical SMILES: O=Cc1cccn1c1ncc(cn1)Br
• InChI: InChI=1S/C9H6BrN3O/c10-7-4-11-9(12-5-7)13-3-1-2-8(13)6-14/h1-6H
• InChIKey: MDPKORIWTASRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(5-BROMO-2-PYRIMIDINYL)-1H-PYRROLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 383147-57-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.091295
• LogD (pH = 7.4): 2.0912962
• Log P: 2.0912962
• Molar Refractivity: 66.505 cm^3
• Polarizability: 20.67437 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%