quinoxalin-6-ylmethanamine

• ChemBase ID: 15925
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1cnc2c(n1)cc(cc2)CN
• Canonical SMILES: NCc1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H9N3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6,10H2
• InChIKey: LNYPHLYYOBNSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-6-ylmethanamine
• IUPAC Traditional name: quinoxalin-6-ylmethanamine
• Synonyms: (Quinoxalin-6-ylmethyl)amine; (Quinoxalin-6-yl)methylamine; 6-(Aminomethyl)quinoxaline

Database IDs

• CAS Number: 872047-67-1
• MDL Number: MFCD06801282
• PubChem SID: 160979232
• PubChem CID: 26188714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5416791
• LogD (pH = 7.4): -1.4618028
• Log P: 0.4248468
• Molar Refractivity: 45.9238 cm^3
• Polarizability: 19.475716 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false