2,3-dihydroxybutanedioic acid; bis(4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol)

• ChemBase编号: 134326
• 分子式: C46H60N2O10
• 平均质量: 800.976
• 单一同位素质量: 800.42479613
• SMILES: CC(C(c1ccc(cc1)O)O)N1CCC(CC1)Cc1ccccc1.CC(C(c1ccc(cc1)O)O)N1CCC(CC1)Cc1ccccc1.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O
• InChI: InChI=1S/2C21H27NO2.C4H6O6/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2*2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: DMPRDSPPYMZQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxybutanedioic acid; bis(4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol)
• IUPAC传统名: (.+-.)-tartaric acid; bis(ifenprodil)
• 别名: α-(4-Hydroxyphenyl)-β-methyl-4-benzyl-1-piperidineethanol (+)-tartrate salt; Ifenprodil (+)-tartrate salt

登记号

• CAS号: 23210-58-4
• EC号: 245-493-5
• MDL号: MFCD01529999
• PubChem SID: 24278826; 162228603
• PubChem CID: 11957579

理论计算性质

• Acid pKa: 9.66631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82022184
• LogD (pH = 7.4): 2.3004246
• Log P: 3.5710015
• 摩尔折射率: 98.3495 cm^3
• 极化性: 38.463696 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... GRIN1(2902), GRIN2A(2903), GRIN2B(2904), GRIN2C(2905), GRIN2D(2906), GRINA(2907)

详细说明

Sigma Aldrich - I2892

Biochem/physiol Actions
NMDA antagonist acting at the polyamine site; neuroprotective agent; α-adrenergic central and peripheral vasodilator; α2 adrenergic receptor ligand.