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

• ChemBase ID: 40092
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)O)cccc2)CCCCl
• Canonical SMILES: ClCCCN1C(c2ccc(cc2)OC)C(C(=O)O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H20ClNO4/c1-26-14-9-7-13(8-10-14)18-17(20(24)25)15-5-2-3-6-16(15)19(23)22(18)12-4-11-21/h2-3,5-10,17-18H,4,11-12H2,1H3,(H,24,25)
• InChIKey: OKUZYLRANRUHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001235
• PubChem SID: 162044855
• PubChem CID: 2763386

CALCULATED PROPERTIES

• Acid pKa: 4.1044145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6312494
• LogD (pH = 7.4): -0.05537267
• Log P: 3.0407972
• Molar Refractivity: 99.28 cm^3
• Polarizability: 37.949387 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 195 °C; 192-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%