1-(6-amino-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 266843
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(c2c(cc(cc2)N)CCC1)C(=O)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-8(14)13-6-2-3-9-7-10(12)4-5-11(9)13;/h4-5,7H,2-3,6,12H2,1H3;1H
• InChIKey: ISTCDMNQNQBJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040070
• PubChem SID: 164322753
• PubChem CID: 47002842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7199629
• LogD (pH = 7.4): 0.7304185
• Log P: 0.73055345
• Molar Refractivity: 56.6479 cm^3
• Polarizability: 21.137434 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%