3-[1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propanoic acid

• ChemBase ID: 113919
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: C1(N(CCC(=O)O)CCc2c1cccc2)c1sccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1c1cccs1)cccc2
• InChI: InChI=1S/C16H17NO2S/c18-15(19)8-10-17-9-7-12-4-1-2-5-13(12)16(17)14-6-3-11-20-14/h1-6,11,16H,7-10H2,(H,18,19)
• InChIKey: DIFFWUHWSWEJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06202334
• PubChem SID: 162099158
• PubChem CID: 2771125

CALCULATED PROPERTIES

• Acid pKa: 4.042604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6343072
• LogD (pH = 7.4): 0.6370259
• Log P: 0.6425516
• Molar Refractivity: 79.867 cm^3
• Polarizability: 30.84636 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.543

Product Information

• Purity: 95+%
• Salt Data: HCl