3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

• ChemBase编号: 106078
• 分子式: C34H33FeN4O5
• 平均质量: 633.49462
• 单一同位素质量: 633.18003268
• SMILES: CC1=C(CCC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](O)n13)c(=C2)c(CCC(=O)O)c5C)C(=C4C=C)C
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe](n1c(=C2)c(C)c(c1=CC1=NC(=C3)C(=C1CCC(=O)O)C)CCC(=O)O)O)C=C
• InChI: InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3
• InChIKey: BMUDPLZKKRQECS-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: 3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• IUPAC传统名: 3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• 别名: HEMATIN PORCINE

登记号

• CAS号: 15489-90-4
• EC号: 239-518-9
• PubChem SID: 162093888
• PubChem CID: 449355

理论计算性质

• Acid pKa: 3.6162271
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.616508
• LogD (pH = 7.4): 1.3172971
• Log P: 7.5261903
• 摩尔折射率: 167.5972 cm^3
• 极化性: 70.20547 Å^3
• 极化表面积: 130.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 1539 °C
• 沸点: 2735 °C at 1013 hPa
• 自燃点: > 100 °C
• 密度: 7.87 g/cm^3 at 25 °C
• 蒸汽压: ca. .000001 hPa at 25 °C

安全信息

• 保存条件: 2-8°C
• RTECS编号: NO6725000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• 欧盟危险识别号(EUHIN): 11

详细说明

MP Biomedicals - 02198969

From Porcine