3-[(3-methoxypropyl)amino]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 232809
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1c(c(=O)[nH]c2c1cccc2)NCCCOC
• Canonical SMILES: COCCCNc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C12H15N3O2/c1-17-8-4-7-13-11-12(16)15-10-6-3-2-5-9(10)14-11/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: URKIWZIOHIFCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypropyl)amino]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[(3-methoxypropyl)amino]-1H-quinoxalin-2-one
• Synonyms: 3-[(3-methoxypropyl)amino]quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD04627890
• PubChem SID: 164288719
• PubChem CID: 2408944

CALCULATED PROPERTIES

• Acid pKa: 11.069952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6722131
• LogD (pH = 7.4): 0.67222464
• Log P: 0.6723141
• Molar Refractivity: 68.0313 cm^3
• Polarizability: 24.391554 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%