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

• ChemBase ID: 92129
• Molecular Formular: C9H12BrN3
• Molecular Mass: 242.11568
• Monoisotopic Mass: 241.0214594
• SMILES: N1(c2ncc(cn2)Br)CCCCC1
• Canonical SMILES: Brc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C9H12BrN3/c10-8-6-11-9(12-7-8)13-4-2-1-3-5-13/h6-7H,1-5H2
• InChIKey: OSEFZQJCFCWHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57356-64-6
• MDL Number: MFCD00483257
• PubChem SID: 162078827
• PubChem CID: 3614682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.455483
• LogD (pH = 7.4): 2.4556816
• Log P: 2.4556842
• Molar Refractivity: 56.8617 cm^3
• Polarizability: 21.00266 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%