1-(2-aminoethyl)-6-chloro-3-hydroxy-1,2-dihydroquinoxalin-2-one hydrochloride

• ChemBase ID: 121181
• Molecular Formular: C10H11Cl2N3O2
• Molecular Mass: 276.11924
• Monoisotopic Mass: 275.02283197
• SMILES: n1(c(=O)c(nc2c1ccc(c2)Cl)O)CCN.Cl
• Canonical SMILES: NCCn1c2ccc(cc2nc(c1=O)O)Cl.Cl
• InChI: InChI=1S/C10H10ClN3O2.ClH/c11-6-1-2-8-7(5-6)13-9(15)10(16)14(8)4-3-12;/h1-2,5H,3-4,12H2,(H,13,15);1H
• InChIKey: KRURHOJHVKSRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-6-chloro-3-hydroxy-1,2-dihydroquinoxalin-2-one hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)-6-chloro-3-hydroxyquinoxalin-2-one hydrochloride
• Synonyms: 1-(2-aminoethyl)-6-chloro-3-hydroxyquinoxalin-2(1H)-one hydrochloride

Database IDs

• PubChem SID: 162215534
• PubChem CID: 71308071

CALCULATED PROPERTIES

• Acid pKa: 4.4773817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4901624
• LogD (pH = 7.4): -1.4683123
• Log P: -1.4627725
• Molar Refractivity: 61.5608 cm^3
• Polarizability: 22.77468 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl