2-[2-(3,5-dimethylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 234174
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)COc1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H21NO4/c1-13-7-14(2)9-17(8-13)25-12-19(22)21-11-16-6-4-3-5-15(16)10-18(21)20(23)24/h3-9,18H,10-12H2,1-2H3,(H,23,24)
• InChIKey: CVYZGWJOAUJRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(3,5-dimethylphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(3,5-dimethylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05265121
• PubChem SID: 164290084
• PubChem CID: 3798406

CALCULATED PROPERTIES

• Acid pKa: 3.5764291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4970231
• LogD (pH = 7.4): 0.063991025
• Log P: 3.4151113
• Molar Refractivity: 94.0559 cm^3
• Polarizability: 36.16787 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 165°C
• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%