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

• ChemBase ID: 231679
• Molecular Formular: C18H16ClNO4
• Molecular Mass: 345.77694
• Monoisotopic Mass: 345.07678568
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)COc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClNO4/c19-14-5-7-15(8-6-14)24-11-17(21)20-10-13-4-2-1-3-12(13)9-16(20)18(22)23/h1-8,16H,9-11H2,(H,22,23)
• InChIKey: SOSZVWLJTUTIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[2-(4-Chloro-phenoxy)-acetyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03980783
• PubChem SID: 164287589
• PubChem CID: 3863746

CALCULATED PROPERTIES

• Acid pKa: 3.543879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0428613
• LogD (pH = 7.4): -0.36949778
• Log P: 2.9923134
• Molar Refractivity: 88.7783 cm^3
• Polarizability: 34.53672 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%