quinoxaline-2,3-diamine

• ChemBase ID: 114768
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1c(c(nc2c1cccc2)N)N
• Canonical SMILES: Nc1nc2ccccc2nc1N
• InChI: InChI=1S/C8H8N4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: LUDZVVVPVCUUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2,3-diamine
• IUPAC Traditional name: quinoxaline-2,3-diamine
• Synonyms: Quinoxaline-2,3-diamine

Database IDs

• CAS Number: 6640-47-7
• MDL Number: MFCD00193133
• PubChem SID: 162100676
• PubChem CID: 241488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8271905
• LogD (pH = 7.4): 0.83010423
• Log P: 0.83014154
• Molar Refractivity: 47.4782 cm^3
• Polarizability: 18.33412 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.74753

Product Information

• Purity: 95+%