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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
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ChemBase ID:
130779
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Molecular Formular:
C36H32N2O7
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Molecular Mass:
604.64848
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Monoisotopic Mass:
604.22095137
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SMILES and InChIs
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
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Cite this record
CBID:130779 http://www.chembase.cn/molecule-130779.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; pamoic acid
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Synonyms
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4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylic Acid 3-[(1E)-2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol
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(E)-3-[2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol 4,4'-Methylenebis[3-hydroxy-2-naphthalenecarboxylate] Salt
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CP 14445-16
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Oxantel Ebonate
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Oxantel Pamoate
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Telopar
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Oxantel Pamoate
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Oxantel embonate
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Oxantel pamoate
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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
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双羟萘酸奥克太尔
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.3815763
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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0.5700001
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LogD (pH = 7.4)
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-0.95232564
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Log P
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6.0520287
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Molar Refractivity
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107.1698 cm3
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Polarizability
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42.550995 Å3
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Polar Surface Area
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115.06 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • 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)
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PATENTS
PATENTS
PubChem Patent
Google Patent