6-(2-aminoethoxy)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride

• ChemBase ID: 259085
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N1c2c(cc(cc2)OCCN)CCC1=O.Cl
• Canonical SMILES: NCCOc1ccc2c(c1)CCC(=O)N2.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c12-5-6-15-9-2-3-10-8(7-9)1-4-11(14)13-10;/h2-3,7H,1,4-6,12H2,(H,13,14);1H
• InChIKey: CNBXPBMZCRPUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethoxy)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 6-(2-aminoethoxy)-3,4-dihydro-1H-quinolin-2-one hydrochloride
• Synonyms: 6-(2-aminoethoxy)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD11857940
• PubChem SID: 164314995
• PubChem CID: 42941140

CALCULATED PROPERTIES

• Acid pKa: 14.412564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3996341
• LogD (pH = 7.4): -1.2939957
• Log P: 0.5619638
• Molar Refractivity: 58.5989 cm^3
• Polarizability: 22.203602 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%