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

• ChemBase ID: 48725
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(c2c(CCC1)cccc2)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)N1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13;/h1-2,4,6H,3,5,7-8,12H2;1H
• InChIKey: YXJBLKIHOOIOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196038
• PubChem SID: 162053488
• PubChem CID: 45792297

CALCULATED PROPERTIES

• Acid pKa: 17.71764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7320294
• LogD (pH = 7.4): -0.03756839
• Log P: 0.6353496
• Molar Refractivity: 55.3072 cm^3
• Polarizability: 21.527027 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl