2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 259889
• Molecular Formular: C10H17N5
• Molecular Mass: 207.27548
• Monoisotopic Mass: 207.14839557
• SMILES: c1(N2CCN(CC2)CCN)ncccn1
• Canonical SMILES: NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H17N5/c11-2-5-14-6-8-15(9-7-14)10-12-3-1-4-13-10/h1,3-4H,2,5-9,11H2
• InChIKey: OLUDVIDIIXEFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanamine; 2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-amine

Database IDs

• CAS Number: 30194-68-4
• MDL Number: MFCD09723214
• PubChem SID: 164315799
• PubChem CID: 13885358

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.242428
• LogD (pH = 7.4): -2.0574467
• Log P: -0.11329889
• Molar Refractivity: 61.0968 cm^3
• Polarizability: 23.050251 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.825

Product Information

• Purity: 95%