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

• ChemBase ID: 272015
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-9(12(14)15)13-7-6-10-4-2-3-5-11(10)8-13;/h2-5,9H,6-8H2,1H3,(H,14,15);1H
• InChIKey: GIZUTJUBHLPALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089480
• PubChem SID: 164327925
• PubChem CID: 50851086

CALCULATED PROPERTIES

• Acid pKa: 1.7869658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7278394
• LogD (pH = 7.4): -0.730291
• Log P: -0.72786134
• Molar Refractivity: 58.4888 cm^3
• Polarizability: 22.601677 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%