2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 39722
• Molecular Formular: C21H22ClNO5
• Molecular Mass: 403.85608
• Monoisotopic Mass: 403.11865049
• SMILES: N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc(c(cc1)OC)OC)CCCCl
• Canonical SMILES: ClCCCN1C(c2ccc(c(c2)OC)OC)C(C(=O)O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H22ClNO5/c1-27-16-9-8-13(12-17(16)28-2)19-18(21(25)26)14-6-3-4-7-15(14)20(24)23(19)11-5-10-22/h3-4,6-9,12,18-19H,5,10-11H2,1-2H3,(H,25,26)
• InChIKey: PORWWRQKDWMLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-(3-Chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09152692
• PubChem SID: 161003029
• PubChem CID: 24213724

CALCULATED PROPERTIES

• Acid pKa: 4.0122824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3854117
• LogD (pH = 7.4): -0.26886907
• Log P: 2.883126
• Molar Refractivity: 105.7432 cm^3
• Polarizability: 40.49219 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%