CAS 68813-55-8|Oxantel embonate|Oxantel pamoate|3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; pamoic acid|3-[(E)-2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol; 4-[(3...

General Information

Structure

Molecular Formula

C₃₆H₃₂N₂O₇

Molecular Mass

604.64848

Exact Mass

604.22095137

Charge

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

Canonic Smiles

OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.Oc1cccc(c1)/C=C/C1=NCCCN1C

Isomeric Smiles

CN1CCCN=C1/C=C/c1cccc(c1)O.c1ccc2c(c1)cc(c(c2Cc1c2ccccc2cc(c1O)C(=O)O)O)C(=O)O

Calculated Properties

JChem

Acid pKa

2.3815763

H Acceptors

H Donor

LogD (pH = 5.5)

0.5700001

LogD (pH = 7.4)

-0.95232564

Log P

6.0520287

Molar Refractivity

107.1698

Polarizability

42.550995

Polar Surface Area

115.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Oxantel embonateOxantel 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(E)-3-[2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate] SaltOxantel Pamoate4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylic Acid 3-[(1E)-2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenolOxantel PamoateTeloparCP 14445-16Oxantel Ebonate

IUPAC Traditional name

3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; pamoic acid

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

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

EC Number

PubChem CID