2-(5-hydroxy-1H-indol-3-yl)acetic acid

• ChemBase编号: 34849
• 分子式: C10H9NO3
• 平均质量: 191.18336
• 单一同位素质量: 191.05824315
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
• InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
• IUPAC传统名: hydroxyindoleacetic acid
• 别名: (5-Hydroxy-1H-indol-3-yl)acetic acid; 5-HIAA; 5-HYDROXYINDOLE-3-ACETIC ACID DICYCLOHEXYLAMMONIUM SALT; 5-HYDROXYINDOLE-3-ACETIC ACID; 5-Hydroxyindoleacetic acid; 2-(5-hydroxy-1H-indol-3-yl)acetic acid; 5-Hydroxyindole-3-acetic acid

登记号

• CAS号: 54-16-0; 1321-73-9; 66866-39-5
• EC号: 200-195-4
• MDL号: MFCD00005639
• Beilstein号: 168797
• PubChem SID: 24278130; 160998156
• PubChem CID: 1826
• CHEBI ID: 27823
• CHEMBL: 395915
• Chemspider ID: 1760
• KEGG ID: C05635
• 医学主题词(MeSH): Hydroxyindoleacetic+Acid
• 维基百科标题: 5-Hydroxyindoleacetic_acid

理论计算性质

• Acid pKa: 4.2159905
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.102591135
• LogD (pH = 7.4): -1.6193079
• Log P: 1.4061908
• 摩尔折射率: 50.433 cm^3
• 极化性: 20.32069 Å^3
• 极化表面积: 73.32 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

• 外观: off-white to purple crystalline
• 熔点: 161-163 °C (dec.); 161-164 °C (dec.)(lit.)

安全信息

• 保存条件: 0°C, Desiccate; 0°C, Protect from light
• 保存注意事项: IRRITANT
• RTECS编号: NL3650000
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

药理学性质

• 相关基因信息: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

产品相关信息

• 纯度: ≥99%; ≥98% (TLC); ≥99.0% (HPLC); 98-100%
• Empirical Formula (Hill Notation): C10H9NO3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02102004

Dicyclohexylammonium Salt
White crystals
Purity: 99+%

MP Biomedicals - 05205566

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102005

Free Acid
Purity: 98-100%
Metabolite of serotonin
Light yellow crystals

Sigma Aldrich - H8876

Biochem/physiol Actions
Major serotonin metabolite.
包装
1 g in poly bottle
500 mg in poly tube
100 mg in poly bottle

Sigma Aldrich - 55360

Biochem/physiol Actions
Major serotonin metabolite.