1-[3-(propan-2-yloxy)pyridin-2-yl]piperazine

• ChemBase ID: 116757
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(N2CCNCC2)c(OC(C)C)cccn1
• Canonical SMILES: CC(Oc1cccnc1N1CCNCC1)C
• InChI: InChI=1S/C12H19N3O/c1-10(2)16-11-4-3-5-14-12(11)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3
• InChIKey: YZIAFUDRRZZAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yloxy)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(3-isopropoxypyridin-2-yl)piperazine
• Synonyms: 1-(3-isopropoxypyridin-2-yl)piperazine

Database IDs

• MDL Number: MFCD16653101
• PubChem SID: 162101648
• PubChem CID: 10727714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4368813
• LogD (pH = 7.4): 0.17507932
• Log P: 1.5378581
• Molar Refractivity: 65.0292 cm^3
• Polarizability: 24.934107 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.008

Product Information

• Purity: 95+%