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

• ChemBase ID: 276895
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: C(#CCN)c1nccnc1
• Canonical SMILES: NCC#Cc1cnccn1
• InChI: InChI=1S/C7H7N3/c8-3-1-2-7-6-9-4-5-10-7/h4-6H,3,8H2
• InChIKey: APWGPWSTUZZWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382328
• PubChem SID: 164332805
• PubChem CID: 54594411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1357965
• LogD (pH = 7.4): -1.5111556
• Log P: -0.4766363
• Molar Refractivity: 35.4775 cm^3
• Polarizability: 14.4816065 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.4

Product Information

• Purity: 95%