8-({[3-(dimethylamino)propyl]amino}methyl)-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-7-one

• ChemBase ID: 30274
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCCO1)CNCCCN(C)C
• Canonical SMILES: CN(CCCNCc1cc2cc3OCCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O3/c1-20(2)5-3-4-18-11-13-8-12-9-15-16(23-7-6-22-15)10-14(12)19-17(13)21/h8-10,18H,3-7,11H2,1-2H3,(H,19,21)
• InChIKey: MGEKAAIYAMKRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[3-(dimethylamino)propyl]amino}methyl)-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-7-one
• IUPAC Traditional name: 8-({[3-(dimethylamino)propyl]amino}methyl)-2H,3H,6H-[1,4]dioxino[2,3-g]quinolin-7-one
• Synonyms: 8-[(3-Dimethylamino-propylamino)-methyl]-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one

Database IDs

• MDL Number: MFCD03052163
• PubChem SID: 160993581
• PubChem CID: 3171702

CALCULATED PROPERTIES

• Acid pKa: 13.638294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.380259
• LogD (pH = 7.4): -1.922238
• Log P: 0.62935704
• Molar Refractivity: 91.685 cm^3
• Polarizability: 34.56065 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false