4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzoic acid

• ChemBase ID: 265664
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(Cc2c(CC1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15NO2/c18-16(19)13-5-7-15(8-6-13)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
• InChIKey: MLBXNTONPUZECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11922635
• PubChem SID: 164321574
• PubChem CID: 28604374

CALCULATED PROPERTIES

• Acid pKa: 4.707262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.644437
• LogD (pH = 7.4): 0.86695397
• Log P: 3.5032341
• Molar Refractivity: 75.665 cm^3
• Polarizability: 28.097631 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%