{6-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methanamine

• ChemBase ID: 286359
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: N1(c2ncc(cc2)CN)CCN(c2ncccc2)CC1
• Canonical SMILES: NCc1ccc(nc1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C15H19N5/c16-11-13-4-5-15(18-12-13)20-9-7-19(8-10-20)14-3-1-2-6-17-14/h1-6,12H,7-11,16H2
• InChIKey: YPTGVBTULAQOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methanamine
• IUPAC Traditional name: {6-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methanamine
• Synonyms: {6-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methanamine

Database IDs

• MDL Number: MFCD09810814
• PubChem SID: 180671890
• PubChem CID: 20116195

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1655223
• LogD (pH = 7.4): -0.20642704
• Log P: 1.6988682
• Molar Refractivity: 81.8218 cm^3
• Polarizability: 30.408102 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%