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

• ChemBase ID: 113903
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: N1(C(c2sccc2)c2c(CC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCc2c(C1c1cccs1)cccc2
• InChI: InChI=1S/C15H15NO2S/c17-14(18)10-16-8-7-11-4-1-2-5-12(11)15(16)13-6-3-9-19-13/h1-6,9,15H,7-8,10H2,(H,17,18)
• InChIKey: YZOPQCLGVHTCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971935
• PubChem SID: 162098822
• PubChem CID: 2771124

CALCULATED PROPERTIES

• Acid pKa: 2.034004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40808463
• LogD (pH = 7.4): 0.40059668
• Log P: 0.40795705
• Molar Refractivity: 75.1676 cm^3
• Polarizability: 29.006922 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.455

Product Information

• Purity: 95+%