(2S)-2-amino-5-ethanimidamidopentanoic acid hydrochloride

• ChemBase编号: 154375
• 分子式: C7H16ClN3O2
• 平均质量: 209.67384
• 单一同位素质量: 209.09310445
• SMILES: CC(=N)NCCC[C@@H](C(=O)O)N.Cl
• Canonical SMILES: CC(=N)NCCC[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C7H15N3O2.ClH/c1-5(8)10-4-2-3-6(9)7(11)12;/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12);1H/t6-;/m0./s1
• InChIKey: JIBZSGQTCBWUKL-RGMNGODLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-ethanimidamidopentanoic acid hydrochloride
• IUPAC传统名: (2S)-2-amino-5-ethanimidamidopentanoic acid hydrochloride
• 别名: L-NIO hydrochloride; L-Ornithine ψ-acetamidine hydrochloride; L-N5-(1-Iminoethyl)ornithine hydrochloride; Nδ-(Iminoethyl)-L-ornithine Hydrochloride; L-NIO; N5-(1-Iminoethyl) L-Ornithine Hydrochloride

登记号

• CAS号: 150403-88-6
• MDL号: MFCD00153817
• PubChem SID: 162248514
• PubChem CID: 177903

理论计算性质

• Acid pKa: 2.531075
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.808696
• LogD (pH = 7.4): -4.658527
• Log P: -2.871046
• 摩尔折射率: 55.1243 cm^3
• 极化性: 17.568586 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 225-226°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Hygroscopic
• 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: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C7H15N3O2 · HCl

详细说明

Sigma Aldrich - I134

Biochem/physiol Actions
A potent irreversible inhibitor of nitric oxide synthase.

Toronto Research Chemicals - I415000

A potent and reversible inhibitor of NO synthase of adrenal glands, brain, and vascular endothelial cells.

参考文献

• Palacios, M., et al.: Biochem. Biophys. Res. Commun., 165, 802 (1989)
• Rees, D.D., et al.: Br. J. Pharmacol., 101, 746 (1989)
• McCall, T.B., et al.: Br. J. Pharmacol., 102, 234 (1991) Moore, W.M., et al.: J. Med. Chem., 37, 3886 (1994)