quinoxalin-5-ylmethanamine

• ChemBase ID: 78072
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c2c(ncc1)c(ccc2)CN
• Canonical SMILES: NCc1cccc2c1nccn2
• InChI: InChI=1S/C9H9N3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-5H,6,10H2
• InChIKey: MLQDMSPYHFEESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-5-ylmethanamine
• IUPAC Traditional name: quinoxalin-5-ylmethanamine
• Synonyms: (Quinoxalin-5-yl)methylamine; 5-(Aminomethyl)quinoxaline

Database IDs

• PubChem SID: 162104382
• PubChem CID: 45121727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5615678
• LogD (pH = 7.4): -1.6106864
• Log P: 0.4248468
• Molar Refractivity: 45.9238 cm^3
• Polarizability: 19.476799 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant