(2S)-2-aminohexanoic acid

• ChemBase编号: 4003
• 分子式: C6H13NO2
• 平均质量: 131.17292
• 单一同位素质量: 131.09462866
• SMILES: CCCC[C@H](N)C(=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-aminohexanoic acid
• IUPAC传统名: caprine
• 别名: L-(+)-己氨酸; (S)-2-Aminohexanoic Acid; (S)-Norleucine; (S)-α-Aminohexanoic Acid; 2-Aminocaproic Acid; 2-Aminohexanoic Acid; Caprine; Glycoleucine; L-(+)-Norleucine; NSC 10378; NSC 74430; Norleucine; α-Aminocaproic Acid; Norleucine; L-2-Aminohexanoic acid; (S)-(+)-2-Aminohexanoic acid, (S)-2-Aminocaproic acid; L-NORLEUCINE; (S)-(+)-2-Aminohexanoic acid; (S)-2-Aminocaproic acid; L-Norleucine; H-Nle-OH; L-(+)-Norleucine

登记号

• CAS号: 327-57-1
• EC号: 206-321-4
• MDL号: MFCD00064423
• Beilstein号: 1721750
• 默克索引号: 146706
• PubChem SID: 24897682; 24897796; 46507238; 160967438
• PubChem CID: 21236; 456468

理论计算性质

JChem

• Acid pKa: 2.787851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4290233
• LogD (pH = 7.4): -1.431352
• Log P: -1.4286288
• 摩尔折射率: 34.2233 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.74
• LOG S: -0.17
• 溶解度: 8.91e+01 g/l

分子性质

理化性质

• 熔点: >300 °C(lit.); >300°C; 301°C
• 比旋光度: [α]20/D +23±1°, c = 5% in 5 M HCl; +23 (c=5 in 5N HCl)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: RC6308000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43
• 安全公开号: 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98% (TLC); ≥99.0% (NT); 98%; 99%
• 光学纯度: enantiomeric ratio: ≥99.5:0.5 (GC)
• 适用性: suitable for amino acid analysis
• 线性分子式: CH3(CH2)3CH(NH2)CO2H

详细说明

MP Biomedicals - 02151775

Crystalline
Purity: 99%

DrugBank - DB04419

• Drug Groups: experimental
• Description: An unnatural amino acid that is used experimentally to study protein structure and function. It is structurally similar to METHIONINE, however it does not contain SULFUR. [PubChem]

Sigma Aldrich - N8513

Application
Highly purified internal standard for all amino acid analysis methods.
Other Notes
Non-essential amino acid.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N8513.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - N6877

Other Notes
Non-essential amino acid.
包装
1, 5, 10 g in poly bottle
Biochem/physiol Actions
L-Norleucine is a synthetic amino acid commonly used as an internal standard.

Sigma Aldrich - 74560

Application
As internal standard in amino acid analysis1,2,3
Other Notes
Non-essential amino acid.

Toronto Research Chemicals - N712000

A non-essential amino acid. Used as internal standard in amino acid analysis.

参考文献

• Robertson, D., et al.: Toxicol. Sci., 85 (2005)
• Pan, Z., et al.: Anal. Bioanal. Chem., 387, 525 ( 2007),
• Internal standard for amino acid analysis: Anal. Biochem., 150, 174 (1985).