3-[(E)-2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 130779
• Molecular Formular: C36H32N2O7
• Molecular Mass: 604.64848
• Monoisotopic Mass: 604.22095137
• SMILES: CN1CCCN=C1/C=C/c1cccc(c1)O.c1ccc2c(c1)cc(c(c2Cc1c2ccccc2cc(c1O)C(=O)O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.Oc1cccc(c1)/C=C/C1=NCCCN1C
• InChI: InChI=1S/C23H16O6.C13H16N2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6+
• InChIKey: CCOAINFUFGBHBA-UETGHTDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; pamoic acid
• Synonyms: 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylic Acid 3-[(1E)-2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol; (E)-3-[2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate] Salt; CP 14445-16; Oxantel Ebonate; Oxantel Pamoate; Telopar; Oxantel Pamoate; Oxantel embonate; Oxantel pamoate; 含 4,4′-亚甲基双(3-羟基-2-萘甲酸) 的 1-甲基-2-(3-羟基苯乙烯基)-1,4,5,6-四氢嘧啶化合物; 双羟萘酸奥克太尔

Database IDs

• CAS Number: 68813-55-8
• EC Number: 272-332-6
• MDL Number: MFCD19105662
• PubChem SID: 24898003; 162225057
• PubChem CID: 5281086

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 107.1698 cm^3
• Polarizability: 42.550995 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard

DETAILS

Toronto Research Chemicals - O845250

Oxantel Pamoate is used as an anthelmintic drug.

REFERENCES

• Reitzer, L., et al.: J. Biol. Chem., 1979, 254, 2669 (1979)
• Huber, R., et al.: J. Neurosci. Res., 75, 441 (1979)
• Kim, J., et al.: Cell Metab. 3, 177 (1979)
• Bonnet, S., et al.: Cancer Cell., 11, 37 (1979)