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编号: 130779
• 分子式: C36H32N2O7
• 平均质量: 604.64848
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol; pamoic acid
• 别名: 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; 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

登记号

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

理论计算性质

• Acid pKa: 2.3815763
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• 摩尔折射率: 107.1698 cm^3
• 极化性: 42.550995 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: analytical standard

详细说明

Toronto Research Chemicals - O845250

Oxantel Pamoate is used as an anthelmintic drug.

参考文献

• 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)