3-chloroquinoxalin-2-amine

• ChemBase ID: 54898
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1ccc2c(c1)nc(c(n2)Cl)N
• Canonical SMILES: Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)
• InChIKey: NOFJFBHOKPHILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroquinoxalin-2-amine
• IUPAC Traditional name: 3-chloroquinoxalin-2-amine
• Synonyms: 3-Chloroquinoxalin-2-amine

Database IDs

• CAS Number: 34117-90-3
• MDL Number: MFCD00234398
• PubChem SID: 162059661
• PubChem CID: 817274

CALCULATED PROPERTIES

• Acid pKa: 18.391373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8885924
• LogD (pH = 7.4): 1.8888288
• Log P: 1.8888319
• Molar Refractivity: 48.3304 cm^3
• Polarizability: 19.130194 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.029

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%