3-(cyclohexylamino)-2-(phenylmethylidene)-2,3-dihydro-1H-inden-1-one hydrochloride

• ChemBase编号: 154743
• 分子式: C22H24ClNO
• 平均质量: 353.88506
• 单一同位素质量: 353.15464207
• SMILES: c1ccc(cc1)/C=C\1/C(c2ccccc2C1=O)NC1CCCCC1.Cl
• Canonical SMILES: O=C1c2ccccc2C(/C/1=C/c1ccccc1)NC1CCCCC1.Cl
• InChI: InChI=1S/C22H23NO.ClH/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16;/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2;1H
• InChIKey: JPATUDRDKCLPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)-2-(phenylmethylidene)-2,3-dihydro-1H-inden-1-one hydrochloride
• IUPAC传统名: 3-(cyclohexylamino)-2-(phenylmethylidene)-3H-inden-1-one hydrochloride
• 别名: (E)-2-benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one; 3-(cyclohexylamino)-2,3-dihydro-2-(phenylmethylene)-1Hinden-1-one; 2-benzylidene-3-(cyclohexylamino)-1-Indanone hydrochloride; NSC 150117 hydrochloride; (E/Z)-BCI hydrochloride

登记号

• CAS号: 95130-23-7
• MDL号: MFCD16875416
• PubChem SID: 162248881
• PubChem CID: 20831631

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0806491
• LogD (pH = 7.4): 3.7250214
• Log P: 4.941068
• 摩尔折射率: 98.6799 cm^3
• 极化性: 38.35296 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 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: yellow powder

安全信息

• 保存条件: desiccated
• 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
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H23NO · HCl

详细说明

Sigma Aldrich - B4313

Biochem/physiol Actions
BCI is an allosteric inhibitor of Dusp6 that acts within the phosphatase domain to prevent the catalytic stimulation of phosphatase activity induced by ERK2 substrate binding. BCI also hyperactivates FGF signaling, since Dusp6 functions as a feedback regulator of FGF signaling.