2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]-2-hydroxyacetic acid hydrochloride

• ChemBase ID: 170999
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: C1Oc2c(/C(=C\CCN(C)C)/c3c1cccc3)cc(cc2)C(O)C(=O)O.Cl
• Canonical SMILES: CN(CC/C=C/1\c2cc(ccc2OCc2c1cccc2)C(C(=O)O)O)C.Cl
• InChI: InChI=1S/C21H23NO4.ClH/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25;/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25);1H/b17-8-
• InChIKey: FBDGXVLFDZCQQA-LIUCOPNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]-2-hydroxyacetic acid hydrochloride
• IUPAC Traditional name: [(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl](hydroxy)acetic acid hydrochloride
• Synonyms: α-Hydroxy Olopatadine

Database IDs

• CAS Number: 1331668-21-3
• PubChem SID: 164226909
• PubChem CID: 71749215

CALCULATED PROPERTIES

• Acid pKa: 3.2050323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.02992472
• LogD (pH = 7.4): 0.03015692
• Log P: 0.031126846
• Molar Refractivity: 110.8906 cm^3
• Polarizability: 38.9083 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948770

An impurity of Olopatadine (O575000).