(2S)-2-amino-6-ethanimidamidohexanoic acid hydrochloride

• ChemBase编号: 105908
• 分子式: C8H18ClN3O2
• 平均质量: 223.70042
• 单一同位素质量: 223.10875451
• SMILES: Cl.CC(=N)NCCCC[C@H](N)C(=O)O
• Canonical SMILES: CC(=N)NCCCC[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C8H17N3O2.ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);1H/t7-;/m0./s1
• InChIKey: HJYWSATZDBEAOS-FJXQXJEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-6-ethanimidamidohexanoic acid hydrochloride
• IUPAC传统名: L-N(6)-(1-iminoethyl)lysine hydrochloride
• 别名: L-Lysine ω-acetamidine dihydrochloride; L-NIL dihydrochloride; L-N6-(1-Iminoethyl)lysine dihydrochloride; N6-(1-Iminoethyl)-L-lysine Monohydrochloride; L-NIL; N6-(1-Iminoethyl)-L-lysine Hydrochloride; N6-(1-IMINOETHYL)-L-LYSINE DIHYDROCHLORIDE

登记号

• CAS号: 159190-45-1; 150403-89-7
• MDL号: MFCD00270890
• PubChem SID: 24278827; 162094218
• PubChem CID: 9794509

理论计算性质

• Acid pKa: 2.596114
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.4037495
• LogD (pH = 7.4): -4.491724
• Log P: -2.4336305
• 摩尔折射率: 59.7253 cm^3
• 极化性: 19.398514 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: 253-255°C

安全信息

• 保存条件: -20°C, Desiccate, Store Under Nitrogen; -20°C Freezer
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... NOS2(4843)

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02195056

Dihydrochloride
Purity: >98%
Selective inhibitor of nitric oxide synthase.

Sigma Aldrich - I8021

Biochem/physiol Actions
Selective inhibitor of inducible nitric oxide synthase (iNOS).

Toronto Research Chemicals - I413000

An irreversible inhibitor of mammalian nitric oxide synthase.

参考文献

• Stuehr, D.J., et al.: Adv. Enzymol., 65, 287 (1992)
• Moore, W.M., et al.: J. Med. Chem., 37, 3886 (1992)