2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid

• ChemBase编号: 105952
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: Cc1cc2c([nH]cc2CC(N)C(=O)O)cc1
• Canonical SMILES: Cc1cc2c(CC(C(=O)O)N)c[nH]c2cc1
• InChI: InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
• InChIKey: HUNCSWANZMJLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 5-methyltryptophan
• 别名: 5-Methyl-DL-tryptophan; 5-METHYL-DL-TRYPTOPHAN

登记号

• CAS号: 951-55-3
• EC号: 213-453-6
• MDL号: MFCD00005652
• Beilstein号: 20225
• PubChem SID: 24896560; 24885947; 162092639
• PubChem CID: 92852

理论计算性质

• Acid pKa: 2.6138084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.57212096
• LogD (pH = 7.4): -0.5755945
• Log P: -0.57190967
• 摩尔折射率: 61.244 cm^3
• 极化性: 24.856588 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~275 °C (dec.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (NT)
• 级别: puriss.
• Empirical Formula (Hill Notation): C12H14N2O2

详细说明

MP Biomedicals - 02195320

Crystalline

Sigma Aldrich - M0534

Biochem/physiol Actions
5-Methyl-DL-tryptophan inhibits the synthesis of anthranilate compounds that are the first steps in the biosynthesis of tryptophan in Neurospora crassa.1 5-Methyl-DL-tryptophan is a corepressor of the E. coli trp repressor.2,3