5-bromo-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 92166
• Molecular Formular: C8H10BrN3
• Molecular Mass: 228.0891
• Monoisotopic Mass: 227.00580934
• SMILES: N1(c2ncc(cn2)Br)CCCC1
• Canonical SMILES: Brc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C8H10BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2
• InChIKey: AKQGPROZPHKDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-Bromo-2-(pyrrolidin-1-yl)pyrimidine

Database IDs

• CAS Number: 446286-61-9
• MDL Number: MFCD00483243
• PubChem SID: 162078864
• PubChem CID: 6622013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0109143
• LogD (pH = 7.4): 2.011113
• Log P: 2.0111153
• Molar Refractivity: 52.2607 cm^3
• Polarizability: 19.192446 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%