3-[20-(2-carboxyethyl)-5,10,15,19-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: 105877
• 分子式: C30H32Cl2N4O4
• 平均质量: 583.50548
• 单一同位素质量: 582.18006088
• SMILES: Cl.Cl.Cc1c/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(C=C4C)/C=c/1\[nH]2)/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)/cc3C)C=C1C.Cl.Cl
• InChI: InChI=1S/C30H30N4O4.2ClH/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*1H/b19-11-,20-12-,23-11-,24-13-,25-12+,26-13-,27-14+,28-14-
• InChIKey: CRUCDRBIKFXOMR-OOFSWLHHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[20-(2-carboxyethyl)-5,10,15,19-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
• IUPAC传统名: deuteroporphyrin dihydrochloride
• 别名: DEUTEROPORPHYRIN IX DIHYDROCHLORIDE

登记号

• CAS号: 68929-05-5
• EC号: 273-037-5
• PubChem SID: 162087261
• PubChem CID: 21118834

理论计算性质

• Acid pKa: 3.7842436
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.1967316
• LogD (pH = 7.4): 0.8569392
• Log P: 5.040661
• 摩尔折射率: 144.4386 cm^3
• 极化性: 60.00069 Å^3
• 极化表面积: 131.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Protect from light

产品相关信息

• 纯度: >97%

详细说明

MP Biomedicals - 02194892

Dihydrochloride
Purity: >97%