6-amino-3-hydroxy-1-methyl-1,2-dihydroquinoxalin-2-one hydrochloride

• ChemBase ID: 125029
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: n1(c(=O)c(nc2c1ccc(c2)N)O)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(c(=O)n2C)O.Cl
• InChI: InChI=1S/C9H9N3O2.ClH/c1-12-7-3-2-5(10)4-6(7)11-8(13)9(12)14;/h2-4H,10H2,1H3,(H,11,13);1H
• InChIKey: KSFQDRQMIOXNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219382
• PubChem CID: 19827789

CALCULATED PROPERTIES

• Acid pKa: 5.0428967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44003356
• LogD (pH = 7.4): -2.1824276
• Log P: 0.16663653
• Molar Refractivity: 53.5066 cm^3
• Polarizability: 18.650331 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl