4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid

• ChemBase编号: 172494
• 分子式: C14H18F3N3O5
• 平均质量: 365.3050296
• 单一同位素质量: 365.11985535
• SMILES: C1=CC(=O)N(C1=O)CC1CCC(CC1)C(=O)NN.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NNC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7)
• InChIKey: QZSWNSOSRFZSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
• IUPAC传统名: 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
• 别名: SMCC-Hydrazide, MMCCH; 4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic Acid Hydrazide, 2,2,2-Trifluoroacetate; 4-(Maleimidomethyl)cyclohexane-1-carboxyl-hydrazide, Trifluoroacetic Acid

登记号

• CAS号: 359436-59-2
• PubChem SID: 164228404
• PubChem CID: 53482070

理论计算性质

• Acid pKa: 12.669884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18113269
• LogD (pH = 7.4): -0.17865129
• Log P: -0.17861739
• 摩尔折射率: 66.5393 cm^3
• 极化性: 25.111403 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acteone; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White to Off-White Solid
• 熔点: >210°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M139000

A sulfhydryl and carbohydrate reactive, heterobifunctional crosslinking reagent. Glycoprotein reactive.

参考文献

• Yoshitake, S., et al.: Eur. J. Biochem., 101, 395 (1979)
• Chamow, S.M., et al.: J. Biol. Chem., 267(1979)
• 15916 (1992)