3-(pyridin-3-yl)prop-2-yn-1-amine

• ChemBase ID: 286501
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: C(#CCN)c1cnccc1
• Canonical SMILES: NCC#Cc1cccnc1
• InChI: InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
• InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)prop-2-yn-1-amine
• IUPAC Traditional name: 3-(pyridin-3-yl)prop-2-yn-1-amine
• Synonyms: 3-(pyridin-3-yl)prop-2-yn-1-amine

Database IDs

• MDL Number: MFCD12808179
• PubChem SID: 180672032
• PubChem CID: 11263510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.387744
• LogD (pH = 7.4): -0.7921189
• Log P: 0.3551858
• Molar Refractivity: 38.0064 cm^3
• Polarizability: 15.385715 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.443

Product Information

• Purity: 95%