4-[2-(2-aminophenoxy)ethyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 270180
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(c2c(NC(=O)C1)cccc2)CCOc1c(N)cccc1
• Canonical SMILES: O=C1CN(CCOc2ccccc2N)c2c(N1)cccc2
• InChI: InChI=1S/C16H17N3O2/c17-12-5-1-4-8-15(12)21-10-9-19-11-16(20)18-13-6-2-3-7-14(13)19/h1-8H,9-11,17H2,(H,18,20)
• InChIKey: XTLCODUXKKUORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-aminophenoxy)ethyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-[2-(2-aminophenoxy)ethyl]-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-[2-(2-aminophenoxy)ethyl]-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD13673375
• PubChem SID: 164326090
• PubChem CID: 43365648

CALCULATED PROPERTIES

• Acid pKa: 13.180184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8093494
• LogD (pH = 7.4): 1.8351134
• Log P: 1.8354527
• Molar Refractivity: 84.0431 cm^3
• Polarizability: 30.713694 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%