3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride

• ChemBase编号: 102503
• 分子式: C34H40Cl2N4O6
• 平均质量: 671.6106
• 单一同位素质量: 670.23249038
• SMILES: Cl.Cl.CC(O)c1c2[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\2)/C(=C5C(C)O)C)/c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O)c1C
• Canonical SMILES: OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C(O)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)O)c4C)C(=C3C)C(O)C.Cl.Cl
• InChI: InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: QCLJGYHFHNRFIL-UDHHKLSBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid dihydrochloride; 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride
• IUPAC传统名: hematoporphyrin dihydrochloride; 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride
• 别名: 血卟啉二盐酸盐; Hematoporphyrin IX Dihydrochloride; HEMATOPORPHYRIN DIHYDROCHLORIDE; Haematoporphyrin dihydrochloride; Hematoporphyrin dihydrochloride

登记号

• CAS号: 17696-69-4
• EC号: 241-699-4
• MDL号: MFCD00013470
• Beilstein号: 78957
• 默克索引号: 144636
• PubChem SID: 162088114
• PubChem CID: 159830

理论计算性质

• Acid pKa: 3.6713605
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 3.3974805
• LogD (pH = 7.4): 0.050667543
• Log P: 4.5935235
• 摩尔折射率: 166.908 cm^3
• 极化性: 68.551094 Å^3
• 极化表面积: 172.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Desiccate, Protect from light
• RTECS编号: TS5505000
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A

产品相关信息

• 纯度: ~95%

详细说明

MP Biomedicals - 02101920

Dihydrochloride
Purity: ~95%