quinoxalin-5-amine

• ChemBase ID: 78091
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: n1ccnc2c(cccc12)N
• Canonical SMILES: Nc1cccc2c1nccn2
• InChI: InChI=1S/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2
• InChIKey: SAAYZFAHJFPOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-5-amine
• IUPAC Traditional name: 5-aminoquinoxaline
• Synonyms: QUINOXALIN-5-AMINE; Quinoxalin-5-amine; 5-Aminoquinoxaline

Database IDs

• CAS Number: 16566-20-4
• MDL Number: MFCD01684973
• PubChem SID: 162042915
• PubChem CID: 85494

CALCULATED PROPERTIES

• Acid pKa: 19.15117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46973634
• LogD (pH = 7.4): 0.47014716
• Log P: 0.4701524
• Molar Refractivity: 42.1508 cm^3
• Polarizability: 17.223307 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%