2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; sulfuric acid

• ChemBase编号: 119663
• 分子式: C14H21N5O6S
• 平均质量: 387.41144
• 单一同位素质量: 387.12125442
• SMILES: C1(=N)NC(=O)CN1C.S(=O)(=O)(O)O.[nH]1cc(c2c1ccc(c2)O)CCN
• Canonical SMILES: OS(=O)(=O)O.O=C1NC(=N)N(C1)C.NCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
• InChIKey: WFZKRNIMSVDNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; sulfuric acid
• IUPAC传统名: creatinina; serotonin; sulfuric acid
• 别名: 3-[2-Aminoethyl]-5-hydroxyindole creatinine sulfate complex; 5-HT; 5-Hydroxytryptamine creatinine sulfate complex; Serotonin creatinine sulfate monohydrate; sulfuric acid compound with 2-imino-1-methylimidazolidin-4-one and 3-(2-aminoethyl)-1H-indol-5-ol (1:1:1)

登记号

• CAS号: 971-74-4
• MDL号: MFCD00013164
• PubChem SID: 162102842; 24895804
• PubChem CID: 245870

理论计算性质

• Acid pKa: 9.314034
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.8204005
• LogD (pH = 7.4): -1.0317981
• Log P: 0.481548
• 摩尔折射率: 52.3538 cm^3
• 极化性: 21.302618 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble (Solutions should be freshly prepared.); 95% ethanol: very slightly soluble (Solutions should be freshly prepared.); absolute ethanol: insoluble
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63
• 安全公开号: 36/37
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H361
• GHS警示性声明: P281
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HTR3A(3359)

产品相关信息

• 成盐信息: H2SO4
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - H7752

Biochem/physiol Actions
Neurotransmitter.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H7752.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.