3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoic acid hydrochloride

• ChemBase ID: 263414
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)O)C(C)C.Cl
• Canonical SMILES: CC(C(N1CCc2c(C1)cccc2)C(=O)O)C.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-10(2)13(14(16)17)15-8-7-11-5-3-4-6-12(11)9-15;/h3-6,10,13H,7-9H2,1-2H3,(H,16,17);1H
• InChIKey: ICNHYTGYFFWJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid hydrochloride
• Synonyms: 3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196071
• PubChem SID: 164319324
• PubChem CID: 45792326

CALCULATED PROPERTIES

• Acid pKa: 1.8944178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15842213
• LogD (pH = 7.4): 0.15784557
• Log P: 0.15846494
• Molar Refractivity: 67.4844 cm^3
• Polarizability: 26.285418 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%