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

• ChemBase ID: 48810
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CCN)c2c(CCC1)cccc2.Cl
• Canonical SMILES: NCCC(=O)N1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14;/h1-2,4,6H,3,5,7-9,13H2;1H
• InChIKey: XVEQDVFNCBOBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857967
• PubChem SID: 162053573
• PubChem CID: 42938250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.06161
• LogD (pH = 7.4): -0.8385889
• Log P: 0.8723623
• Molar Refractivity: 60.0066 cm^3
• Polarizability: 23.370888 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.417

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl