4-chloro-2-propylquinoline-6-carbonitrile

• ChemBase ID: 804675
• Molecular Formular: C13H11ClN2
• Molecular Mass: 230.69284
• Monoisotopic Mass: 230.06107604
• SMILES: c1cc2c(cc1C#N)c(cc(n2)CCC)Cl
• Canonical SMILES: CCCc1cc(Cl)c2c(n1)ccc(c2)C#N
• InChI: InChI=1S/C13H11ClN2/c1-2-3-10-7-12(14)11-6-9(8-15)4-5-13(11)16-10/h4-7H,2-3H2,1H3
• InChIKey: JGKHGULLFTVYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-propylquinoline-6-carbonitrile
• IUPAC Traditional name: 4-chloro-2-propylquinoline-6-carbonitrile
• Synonyms: 4-CHLORO-2-PROPYL-6-QUINOLINECARBONITRILE

Database IDs

• CAS Number: 930570-37-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8610232
• LogD (pH = 7.4): 3.8674335
• Log P: 3.867516
• Molar Refractivity: 64.3251 cm^3
• Polarizability: 26.108013 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%