(2R,3R)-2,3-dihydroxybutanedioic acid; 1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine

• ChemBase编号: 132672
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: Cc1ccsc1/C=C/C1=NCCCN1C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.CN1CCCN=C1/C=C/c1sccc1C
• InChI: InChI=1S/C12H16N2S.C4H6O6/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;5-1(3(7)8)2(6)4(9)10/h4-6,9H,3,7-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/b5-4+;/t;1-,2-/m.1/s1
• InChIKey: GGXQONWGCAQGNA-UUSVNAAPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; 1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine
• IUPAC传统名: L(+)-tartaric acid; morantel
• 别名: 1,4,5,6-Tetrahydro-1-methyl-2-(2-[3-methyl-2-thienyl]ethenyl)pyrimidine; Morantel (+)-tartrate salt

登记号

• CAS号: 26155-31-7
• EC号: 247-481-5
• MDL号: MFCD12910439
• PubChem SID: 162226949
• PubChem CID: 6433951

理论计算性质

• 极化性: 24.59202 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.062200725
• LogD (pH = 7.4): 0.11304529
• Log P: 2.476971
• 摩尔折射率: 66.8548 cm^3

分子性质

安全信息

• RTECS编号: UW0246000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H332
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

详细说明

Sigma Aldrich - M5529

Application
Morantel (+)-tartrate is used to study allosteric modulation in neuronal nicotinic acetylcholine receptors1,2,3. It is also used as a bovine dewormer.
Biochem/physiol Actions
Morantel is a potent non-canonical (binding site) acetylcholine (ACh) receptor agonist and inhibits fumarate reductase.