1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 34237
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: n1c(nccc1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H14N4/c10-8-2-6-13(7-3-8)9-11-4-1-5-12-9/h1,4-5,8H,2-3,6-7,10H2
• InChIKey: USLXJAKPMUUGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidin-4-amine
• Synonyms: 1-Pyrimidin-2-ylpiperidin-4-amine; 1-(2-pyrimidinyl)-4-piperidinamine

Database IDs

• CAS Number: 412355-81-8
• MDL Number: MFCD06616818
• PubChem SID: 160997544
• PubChem CID: 4778233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9739666
• LogD (pH = 7.4): -2.437494
• Log P: 0.047743134
• Molar Refractivity: 52.4787 cm^3
• Polarizability: 19.681753 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -0.341

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%