2-[(4-ethoxyphenyl)amino]-N'-[(2-hydroxynaphthalen-1-yl)methylidene]acetohydrazide

• ChemBase编号: 155795
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: CCOc1ccc(cc1)NCC(=O)N/N=C/c1c2ccccc2ccc1O
• Canonical SMILES: CCOc1ccc(cc1)NCC(=O)N/N=C/c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-2-27-17-10-8-16(9-11-17)22-14-21(26)24-23-13-19-18-6-4-3-5-15(18)7-12-20(19)25/h3-13,22,25H,2,14H2,1H3,(H,24,26)
• InChIKey: JWRJGCUSLSJMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethoxyphenyl)amino]-N'-[(2-hydroxynaphthalen-1-yl)methylidene]acetohydrazide
• IUPAC传统名: 2-[(4-ethoxyphenyl)amino]-N'-[(2-hydroxynaphthalen-1-yl)methylidene]acetohydrazide
• 别名: (E)-2-(4-Ethoxyphenylamino)-N′-((2-hydroxynaphthalen-1-yl)methylene)acetohydrazide; VU0029767

登记号

• CAS号: 326001-01-8
• MDL号: MFCD01206089
• PubChem SID: 162249933
• PubChem CID: 5336491

理论计算性质

• Acid pKa: 8.571786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1397245
• LogD (pH = 7.4): 3.1132445
• Log P: 3.1413615
• 摩尔折射率: 106.9006 cm^3
• 极化性: 40.986 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: gray-brown powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38-50/53
• 安全公开号: 26-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H410
• GHS警示性声明: P261-P273-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21N3O3

详细说明

Sigma Aldrich - V3265

Biochem/physiol Actions
VU0029767 is a selective, positive allosteric modulator at the muscarinic M1 acetylcholine receptor. It shifts concentration-dependent response to acetylcholine at least five-fold, but does not compete at the ACh binding site. VU0029767 also potentiates the effects of allosteric agonist TBPB.