4-butyl-6-chloropyrimidine

• ChemBase ID: 114323
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c(cc(nc1)CCCC)Cl
• Canonical SMILES: CCCCc1cc(Cl)ncn1
• InChI: InChI=1S/C8H11ClN2/c1-2-3-4-7-5-8(9)11-6-10-7/h5-6H,2-4H2,1H3
• InChIKey: BNIWMFWYHDFCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloropyrimidine
• IUPAC Traditional name: 4-butyl-6-chloropyrimidine
• Synonyms: 4-butyl-6-chloropyrimidine

Database IDs

• MDL Number: MFCD16652725
• PubChem SID: 162100609
• PubChem CID: 33676399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5948863
• LogD (pH = 7.4): 2.5949993
• Log P: 2.5950007
• Molar Refractivity: 47.0088 cm^3
• Polarizability: 17.765446 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.182

Product Information

• Purity: 95+%