(2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

• ChemBase编号: 73101
• 分子式: C26H37NO7
• 平均质量: 475.57448
• 单一同位素质量: 475.25700253
• SMILES: c1c(cc(c(c1)O)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)C.O=C(O)[C@@H]([C@H](C(=O)O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
• InChI: InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m11/s1
• InChIKey: TWHNMSJGYKMTRB-KXYUELECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
• IUPAC传统名: L-tartaric acid; tolterodine; (+)-tolterodine; L(+)-tartaric acid
• 别名: Detrol LA; Kabi-2234; PNU-200583E; Tolterodine tartrate; Tolterodine tartrate; 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl phenol (2R,3R)-2,3-Dihydroxybutanedioate; R-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine L-Tartarte; PNU-20058E; Detrol; R-(+)-Toltaridine L-Tartrate; Tolterodine Tartaric Acid; Tolterodine L-Tartrate; 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-phenol tartrate; Detrusitol; Tolterodine L-tartrate

登记号

• CAS号: 124937-51-5(freebase); 124937-52-6
• MDL号: MFCD07771985
• PubChem SID: 162038021
• PubChem CID: 443878

理论计算性质

• Acid pKa: 10.279249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3333476
• LogD (pH = 7.4): 2.7616951
• Log P: 5.116409
• 摩尔折射率: 103.9572 cm^3
• 极化性: 40.39475 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL; Methanol; Water
• 外观: white to off-white powder; White-to-Off-White Solid
• 熔点: 205-207°C

安全信息

• 保存条件: -20°C; -20°C Freezer
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-51/53
• 安全公开号: 22-36/37-57
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H361
• GHS警示性声明: P281-P301 + P310
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: tartrate
• Empirical Formula (Hill Notation): C22H31NO·C4H6O6

详细说明

Selleck Chemicals - S2550

Biological Activity:
Tolterodine tartrate (Detrol LA) is a tartrate salt of tolterodine that is a competitive muscarinic receptor antagonist. Tolterodine tartrate (Detrol LA) is indicated for the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency and frequency. Both urinary bladder contraction and salivation are mediated via cholinergic muscarinic receptors. In the anesthetized cat, tolterodine tartrate (Detrol LA) shows a selectivity for the urinary bladder over salivary glands. [1][2]References on Tolterodine tartrate (Detrol LA)[] European Journal of Pharmacology , 1997 , 327 :195–207

Sigma Aldrich - PZ0009

Biochem/physiol Actions
Tolterodine L-tartrate is a bladder-specific muscarinic antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - T535800

A muscarinic receptor antagonist. Used in the treatment of urinary incontinence.

参考文献

• Rahimy M et al. Arzneimittelforschung. 2002; 52(12):890-5.
• Nilvebrant, L., et al.: Life Sci., 60, 1129 (1997)
• Nilvebrant, L., et al.: Eur. J. Pharmacol., 327, 195 (1997)
• Brynne, N., et al.: Int. J. Clin. Pharmacol. Ther., 35, 287 (1997)