5-bromo-4-cyclohexylpyrimidine

• ChemBase ID: 75504
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: n1cnc(c(c1)Br)C1CCCCC1
• Canonical SMILES: Brc1cncnc1C1CCCCC1
• InChI: InChI=1S/C10H13BrN2/c11-9-6-12-7-13-10(9)8-4-2-1-3-5-8/h6-8H,1-5H2
• InChIKey: FUGQEFNAVDJHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-cyclohexylpyrimidine
• IUPAC Traditional name: 5-bromo-4-cyclohexylpyrimidine
• Synonyms: 5-Bromo-4-cyclohexylpyrimidine 98%

Database IDs

• MDL Number: MFCD09475877
• PubChem SID: 162040422
• PubChem CID: 26369850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0633256
• LogD (pH = 7.4): 3.06336
• Log P: 3.0633605
• Molar Refractivity: 56.1388 cm^3
• Polarizability: 21.57621 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold