(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride

• ChemBase编号: 102513
• 分子式: C6H11Cl2N3O2
• 平均质量: 228.07644
• 单一同位素质量: 227.02283197
• SMILES: Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1nc[nH]c1.Cl.Cl
• InChI: InChI=1S/C6H9N3O2.2ClH/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H/t5-;;/m0../s1
• InChIKey: XEJCDBUNISUVGZ-XRIGFGBMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride
• IUPAC传统名: L-histidin dihydrochloride
• 别名: L-组氨酸 二盐酸盐; L-Histidine dihydrochloride; L-HISTIDINE DIHYDROCHLORIDE; (S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride

登记号

• CAS号: 1007-42-7; 6027-02-7
• EC号: 213-754-2; 227-890-5
• MDL号: MFCD00066569
• Beilstein号: 6119230
• PubChem SID: 24877959; 162088670
• PubChem CID: 72609

理论计算性质

• Acid pKa: 1.8547646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.85503
• LogD (pH = 7.4): -3.2925096
• Log P: -3.293445
• 摩尔折射率: 37.4933 cm^3
• 极化性: 14.774462 Å^3
• 极化表面积: 92.0 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: 240-245 °C (dec.)
• 比旋光度: [α]20/D +6.5±1°, c = 8% in H2O

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (AT); 95+%
• 燃烧残渣: ≤0.1% (as SO4)
• 痕量阳离子: As: ≤0.1 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; NH4+: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C6H9N3O2 · 2HCl

详细说明

MP Biomedicals - 02101953

Dihydrochloride
Crystalline

Sigma Aldrich - 53340

Biochem/physiol Actions
L-Histidine is a positively charged imidazole-side chain containing α amino acid. It is metabolized to histamine and is a precursor of the dipeptide carnosine. As one of the 22 proteinogenic amino acids L-His is incorporated into proteins by translation processes in vitro. L-Histidine is an essential amino acid added to cell culture media.