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

• ChemBase ID: 120960
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1(c(=O)c(nc2c1cccc2)O)CCN.Cl
• Canonical SMILES: NCCn1c2ccccc2nc(c1=O)O.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-5-6-13-8-4-2-1-3-7(8)12-9(14)10(13)15;/h1-4H,5-6,11H2,(H,12,14);1H
• InChIKey: PWQHRAIQENVLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215313
• PubChem CID: 71308027

CALCULATED PROPERTIES

• Acid pKa: 5.0537624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1628807
• LogD (pH = 7.4): -2.0669248
• Log P: -2.0631735
• Molar Refractivity: 56.756 cm^3
• Polarizability: 20.852116 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl