N-(2H3)methyl-3-methyl-5-nitroquinoxalin-6-amine

• ChemBase ID: 173989
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(cnc2c1c(c(cc2)NC)[N+](=O)[O-])C
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])nc(cn2)C
• InChI: InChI=1S/C10H10N4O2/c1-6-5-12-7-3-4-8(11-2)10(14(15)16)9(7)13-6/h3-5,11H,1-2H3
• InChIKey: RWEGKKUGBIGLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-3-methyl-5-nitroquinoxalin-6-amine
• IUPAC Traditional name: N-(^2H₃)methyl-3-methyl-5-nitroquinoxalin-6-amine
• Synonyms: 3-Methyl-N-(methyl-d3)-5-nitro-6-quinoxalinamine; 2-Methyl-7-methylamino-d3-8-nitro-quinoxaline

Database IDs

• CAS Number: 1020718-63-1
• PubChem SID: 164229899
• PubChem CID: 45039840

CALCULATED PROPERTIES

• Acid pKa: 14.486652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4931694
• LogD (pH = 7.4): 1.4932103
• Log P: 1.4932109
• Molar Refractivity: 59.5604 cm^3
• Polarizability: 22.670681 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Dar Red Solid