3-(2-aminoethyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 116590
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: [nH]1c(=O)c(cc2c1cc(cc2)OC)CCN
• Canonical SMILES: NCCc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C12H14N2O2/c1-16-10-3-2-8-6-9(4-5-13)12(15)14-11(8)7-10/h2-3,6-7H,4-5,13H2,1H3,(H,14,15)
• InChIKey: FHCZFNMEQQBLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(2-aminoethyl)-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-(2-aminoethyl)-7-methoxyquinolin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD16661067
• PubChem SID: 162102409
• PubChem CID: 24265206

CALCULATED PROPERTIES

• Acid pKa: 13.324541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2613907
• LogD (pH = 7.4): -1.4070781
• Log P: 0.7360298
• Molar Refractivity: 64.2867 cm^3
• Polarizability: 23.874907 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.211

Product Information

• Purity: 95+%
• Salt Data: HCl