[1-(pyrimidin-2-yl)piperidin-4-yl]methanamine

• ChemBase ID: 101126
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: c1(N2CCC(CC2)CN)ncccn1
• Canonical SMILES: NCC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H16N4/c11-8-9-2-6-14(7-3-9)10-12-4-1-5-13-10/h1,4-5,9H,2-3,6-8,11H2
• InChIKey: ZADAPLCYCBLHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyrimidin-2-yl)piperidin-4-yl]methanamine
• IUPAC Traditional name: [1-(pyrimidin-2-yl)piperidin-4-yl]methanamine
• Synonyms: (1-pyrimidin-2-ylpiperid-4-yl)methylamine; [(1-pyrimidin-2-ylpiperidin-4-yl)methyl]amine

Database IDs

• CAS Number: 158958-53-3
• MDL Number: MFCD07365339
• PubChem SID: 162087493
• PubChem CID: 10631607

CALCULATED PROPERTIES

• Molar Refractivity: 57.2967 cm^3
• Polarizability: 21.523127 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5181398
• LogD (pH = 7.4): -2.1032882
• Log P: 0.5083439

PROPERTIES

Physical Property

• Partition Coefficient: -0.285

Product Information

• Purity: 95+%; 97%