4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride

• ChemBase ID: 272212
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: N1(C(=O)CCCN)Cc2c(cc(c(c2)OC)OC)CC1.Cl
• Canonical SMILES: NCCCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C15H22N2O3.ClH/c1-19-13-8-11-5-7-17(15(18)4-3-6-16)10-12(11)9-14(13)20-2;/h8-9H,3-7,10,16H2,1-2H3;1H
• InChIKey: ACCXVPCCAINTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one hydrochloride
• Synonyms: 4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18089529
• PubChem SID: 164328122
• PubChem CID: 50988585

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5506296
• LogD (pH = 7.4): -1.9905162
• Log P: 0.467627
• Molar Refractivity: 77.922 cm^3
• Polarizability: 30.258121 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%