5-bromo-4-hexylpyrimidine

• ChemBase ID: 75602
• Molecular Formular: C10H15BrN2
• Molecular Mass: 243.1435
• Monoisotopic Mass: 242.04186049
• SMILES: n1cncc(c1CCCCCC)Br
• Canonical SMILES: CCCCCCc1ncncc1Br
• InChI: InChI=1S/C10H15BrN2/c1-2-3-4-5-6-10-9(11)7-12-8-13-10/h7-8H,2-6H2,1H3
• InChIKey: WVYJYKUDFFKVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-hexylpyrimidine
• IUPAC Traditional name: 5-bromo-4-hexylpyrimidine
• Synonyms: 5-Bromo-4-hexylpyrimidine

Database IDs

• CAS Number: 951884-38-1
• MDL Number: MFCD09800936
• PubChem SID: 162040520
• PubChem CID: 26370001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.42862
• LogD (pH = 7.4): 3.4286683
• Log P: 3.4286687
• Molar Refractivity: 57.9675 cm^3
• Polarizability: 22.280842 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%