2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 228719
• Molecular Formular: C18H17NO6S
• Molecular Mass: 375.39568
• Monoisotopic Mass: 375.07765827
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17NO6S/c20-18(21)15-9-12-3-1-2-4-13(12)11-19(15)26(22,23)14-5-6-16-17(10-14)25-8-7-24-16/h1-6,10,15H,7-9,11H2,(H,20,21)
• InChIKey: XJCOAAZKLUGMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03966898
• PubChem SID: 164284629
• PubChem CID: 3868054

CALCULATED PROPERTIES

• Acid pKa: 2.8777418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5785342
• LogD (pH = 7.4): -1.4933652
• Log P: 1.9940624
• Molar Refractivity: 92.7188 cm^3
• Polarizability: 36.732998 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%