(1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperidin-3-yl)methanamine

• ChemBase ID: 240783
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: c12c(N3CC(CN)CCC3)nccn1cnn2
• Canonical SMILES: NCC1CCCN(C1)c1nccn2c1nnc2
• InChI: InChI=1S/C11H16N6/c12-6-9-2-1-4-16(7-9)10-11-15-14-8-17(11)5-3-13-10/h3,5,8-9H,1-2,4,6-7,12H2
• InChIKey: RSAZSAAIDOOJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperidin-3-yl)methanamine
• Synonyms: (1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperidin-3-yl)methanamine

Database IDs

• MDL Number: MFCD20085931
• PubChem SID: 164296693
• PubChem CID: 64368786

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.014656
• LogD (pH = 7.4): -3.339108
• Log P: -1.002738
• Molar Refractivity: 68.8388 cm^3
• Polarizability: 24.516172 Å^3
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.35

Product Information

• Purity: 95%