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

• ChemBase ID: 48753
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)C(N)C)c2c(CCC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C(N)C.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-9(13)12(15)14-8-4-6-10-5-2-3-7-11(10)14;/h2-3,5,7,9H,4,6,8,13H2,1H3;1H
• InChIKey: JYJMCWCMHZCCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-Amino-1-[3,4-dihydro-1(2H)-quinolinyl]-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562015
• PubChem SID: 162053516
• PubChem CID: 53409006

CALCULATED PROPERTIES

• Acid pKa: 18.76935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3447752
• LogD (pH = 7.4): 0.32534677
• Log P: 1.2041138
• Molar Refractivity: 59.8011 cm^3
• Polarizability: 23.370737 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false