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

• ChemBase编号: 102504
• 分子式: C34H38N4O6
• 平均质量: 598.68872
• 单一同位素质量: 598.27913496
• SMILES: CC(O)c1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C(C)O)C)/C(=C3C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C(O)C)C(=C1C(O)C)C
• InChI: InChI=1S/C34H38N4O6/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)/b23-11+,24-12-,25-11-,26-13-,27-14+,28-14-,29-12-,30-13-
• InChIKey: UJKPHYRXOLRVJJ-VFIONXCRSA-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; 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-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
• IUPAC传统名: hematoporphyrin; 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-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
• 别名: 8,13-双(1-羟乙基)-3,7,12,17-四甲基-21H,23H-卟吩-2,18-二丙酸; 血卟啉; 8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid; HEMATOPORPHYRIN; Hematoporphyrin

登记号

• CAS号: 14459-29-1
• EC号: 238-450-7
• MDL号: MFCD00005077
• Beilstein号: 78957
• PubChem SID: 24895696; 162089824
• PubChem CID: 11103

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
• RTECS编号: TS5500000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥45%

详细说明

MP Biomedicals - 02101921

Free Base

Sigma Aldrich - H5518

Caution
容易脱水生成单羟乙基单乙烯基次卟啉
包装
5 g in glass bottle