3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid hydrochloride

• ChemBase编号: 105038
• 分子式: C33H43ClN4O6
• 平均质量: 627.17072
• 单一同位素质量: 626.2871128
• SMILES: Cl.CCC1=C(C)C(=O)NC1CC1=N/C(=C\c2c(CCC(=O)O)c(C)c(CC3NC(=O)C(=C3C)CC)[nH]2)/C(=C1C)CCC(=O)O
• Canonical SMILES: CCC1=C(C)C(NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=C/1\N=C(C(=C1CCC(=O)O)C)CC1NC(=O)C(=C1CC)C.Cl
• InChI: InChI=1S/C33H42N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h15,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41);1H
• InChIKey: WXZJJNUDDMEXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl)propanoic acid hydrochloride
• 别名: UROBILIN HYDROCHLORIDE

登记号

• CAS号: 28925-89-5
• PubChem SID: 162093309
• PubChem CID: 51051603

理论计算性质

• Acid pKa: 3.8844123
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.33879912
• LogD (pH = 7.4): -2.5289288
• Log P: 1.187422
• 摩尔折射率: 166.2598 cm^3
• 极化性: 62.476376 Å^3
• 极化表面积: 160.95 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C

产品相关信息

• 纯度: ~80%

详细说明

MP Biomedicals - 02158244

Hydrochloride
Purity: ~80%