3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 39721
• Molecular Formular: C20H18ClNO5
• Molecular Mass: 387.81362
• Monoisotopic Mass: 387.08735036
• SMILES: N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc2c(OCO2)cc1)CCCCl
• Canonical SMILES: ClCCCN1C(c2ccc3c(c2)OCO3)C(C(=O)O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)
• InChIKey: CZNHXLFELZUPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

Database IDs

• MDL Number: MFCD03001229
• PubChem SID: 161003028
• PubChem CID: 2763381

CALCULATED PROPERTIES

• Acid pKa: 3.847126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1649771
• LogD (pH = 7.4): -0.41841775
• Log P: 2.821702
• Molar Refractivity: 98.5837 cm^3
• Polarizability: 37.944027 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%