4-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride

• ChemBase ID: 273366
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(C(=O)CCCN)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: NCCCC(=O)N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c14-8-3-6-13(16)15-9-7-11-4-1-2-5-12(11)10-15;/h1-2,4-5H,3,6-10,14H2;1H
• InChIKey: CTYMFTQSYQXVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one hydrochloride
• Synonyms: 4-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18785467
• PubChem SID: 164329276
• PubChem CID: 54592818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.235287
• LogD (pH = 7.4): -1.6751736
• Log P: 0.78296953
• Molar Refractivity: 64.9956 cm^3
• Polarizability: 25.224545 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%