3-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-amine

• ChemBase ID: 254341
• Molecular Formular: C11H19N5
• Molecular Mass: 221.30206
• Monoisotopic Mass: 221.16404563
• SMILES: c1(N2CCN(CC2)CCCN)ncccn1
• Canonical SMILES: NCCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C11H19N5/c12-3-1-6-15-7-9-16(10-8-15)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2
• InChIKey: BCPGGRWLIFPTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-amine
• Synonyms: 3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine

Database IDs

• CAS Number: 57648-83-6
• MDL Number: MFCD09041380
• PubChem SID: 164310251
• PubChem CID: 10704227

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.36385
• LogD (pH = 7.4): -2.726027
• Log P: -0.053339154
• Molar Refractivity: 65.9622 cm^3
• Polarizability: 24.891912 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -0.454

Product Information

• Purity: 95%