3-[2-(methylamino)ethyl]-1H-indol-5-ol; oxalic acid

• ChemBase编号: 134230
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: CNCCc1c[nH]c2c1cc(cc2)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C11H14N2O.C2H2O4/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11;3-1(4)2(5)6/h2-3,6-7,12-14H,4-5H2,1H3;(H,3,4)(H,5,6)
• InChIKey: DYOZWAJOUTVNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylamino)ethyl]-1H-indol-5-ol; oxalic acid
• IUPAC传统名: N-methylserotonin; oxalic acid
• 别名: 3-(2-甲基氨基乙基)吲哚-5-醇草酸盐; 5-羟基-Nω-甲基色胺草酸盐; Nω-Methylserotonin oxalate salt; Nω-Methyl-5-hydroxy-trypt-amine oxalate salt; N-Methylserotonin oxalate; 3-(2-Methylaminoethyl)indol-5-ol oxalate; 5-Hydroxy-Nω-methyltryptamine oxalate

登记号

• CAS号: 1975-81-1
• MDL号: MFCD00013159
• PubChem SID: 24278536; 24895517; 162228507
• PubChem CID: 260390

理论计算性质

• Acid pKa: 9.450406
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.610599
• LogD (pH = 7.4): -1.0300375
• Log P: 0.6882991
• 摩尔折射率: 57.1284 cm^3
• 极化性: 23.149506 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161-162 °C (dec.)(lit.)

安全信息

• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302 + H312-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 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: ≥98% (alkalimetric); 99%
• Empirical Formula (Hill Notation): C13H16N2O5

详细说明

Sigma Aldrich - M1514

Biochem/physiol Actions
Serotonin receptor ligand.

Sigma Aldrich - H45132

包装
100 mg in glass bottle
Application

• reactant for preparation of 5-HT receptor agonists1