6-amino-3-hydroxy-1-(2-hydroxyethyl)-1,2-dihydroquinoxalin-2-one hydrochloride

• ChemBase ID: 121178
• Molecular Formular: C10H12ClN3O3
• Molecular Mass: 257.67358
• Monoisotopic Mass: 257.05671894
• SMILES: n1(c(=O)c(nc2c1ccc(c2)N)O)CCO.Cl
• Canonical SMILES: OCCn1c2ccc(cc2nc(c1=O)O)N.Cl
• InChI: InChI=1S/C10H11N3O3.ClH/c11-6-1-2-8-7(5-6)12-9(15)10(16)13(8)3-4-14;/h1-2,5,14H,3-4,11H2,(H,12,15);1H
• InChIKey: FJVBFVANBBIEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-hydroxy-1-(2-hydroxyethyl)-1,2-dihydroquinoxalin-2-one hydrochloride
• IUPAC Traditional name: 6-amino-3-hydroxy-1-(2-hydroxyethyl)quinoxalin-2-one hydrochloride
• Synonyms: 6-amino-3-hydroxy-1-(2-hydroxyethyl)quinoxalin-2(1H)-one hydrochloride

Database IDs

• PubChem SID: 162215531
• PubChem CID: 71308068

CALCULATED PROPERTIES

• Acid pKa: 5.0097904
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1513618
• LogD (pH = 7.4): -2.8999968
• Log P: -0.52346545
• Molar Refractivity: 59.7989 cm^3
• Polarizability: 21.148232 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl