λ2-iron(2+) ion 3-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase编号: 138579
• 分子式: C12H12FeO2
• 平均质量: 244.06748
• 单一同位素质量: 244.01866712
• SMILES: C1(=C[CH-]C=C1)CC(=O)O.[Fe+2].C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.OC(=O)CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
• InChIKey: MOUVOWJUMAKBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: 二茂铁乙酸; FAA; NSC 128978; Ferroceneacetic acid

登记号

• CAS号: 1287-16-7
• MDL号: MFCD00045464
• PubChem SID: 24860281; 162232832
• PubChem CID: 6477725

理论计算性质

• Acid pKa: 4.6182656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.067647874
• LogD (pH = 7.4): -1.8443387
• Log P: 1.8789
• 摩尔折射率: 33.0226 cm^3
• 极化性: 12.910753 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158-160 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C12H12FeO2

详细说明

Sigma Aldrich - 335045

包装
500 mg in glass bottle
Application
Uses:
• Preparation of NADH oxidase-based NADH biosensors1
• Catalyst in hydroxylation and polymerization reactions2
• Reducing agent for reduction of Escherichia coli ribonucleotide reductase subunit R23
• Antitumor agent via generation of active oxygen species, which induce oxidative DNA damage in cancer cells4
• Catalyst for oxidation of ascorbic acid5