[1-(pyrimidin-2-yl)piperidin-3-yl]methanamine

• ChemBase ID: 246168
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: N1(c2ncccn2)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C10H16N4/c11-7-9-3-1-6-14(8-9)10-12-4-2-5-13-10/h2,4-5,9H,1,3,6-8,11H2
• InChIKey: DVRGIRPTOHSFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyrimidin-2-yl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-(pyrimidin-2-yl)piperidin-3-yl]methanamine
• Synonyms: 1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine; [1-(pyrimidin-2-yl)piperidin-3-yl]methanamine

Database IDs

• CAS Number: 912761-20-7
• MDL Number: MFCD08669759
• PubChem SID: 164302078
• PubChem CID: 44721316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4641712
• LogD (pH = 7.4): -1.7864753
• Log P: 0.5499006
• Molar Refractivity: 57.1979 cm^3
• Polarizability: 21.52312 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%