methyl 5-amino-4-oxopentanoate hydrochloride

• ChemBase编号: 78467
• 分子式: C6H12ClNO3
• 平均质量: 181.61738
• 单一同位素质量: 181.05057093
• SMILES: NCC(=O)CCC(=O)OC.Cl
• Canonical SMILES: NCC(=O)CCC(=O)OC.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H
• InChIKey: UJYSYPVQHFNBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-amino-4-oxopentanoate hydrochloride
• IUPAC传统名: methyl aminolevulinate hydrochloride
• 别名: 5-氨基-4-氧代戊酸甲酯; 5-氨基乙酰丙酸甲酯; 5-氨基酮戊酸甲酯 盐酸盐; 5-Amino-4-oxopentanoic acid methyl ester; Methyl δ-aminolevulinate hydrochloride; 5-Aminolevulinic acid methylester hydrochloride; Methyl 5-amino-4-oxopentanoate hydrochloride; 5-Aminolevulinic acid methyl ester; δ-AMINOLEVULINIC ACID METHYL ESTER

登记号

• CAS号: 79416-27-6
• EC号: 279-151-1
• MDL号: MFCD00012868
• PubChem SID: 162043234; 24890995
• PubChem CID: 157921

理论计算性质

• Acid pKa: 16.117233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1040556
• LogD (pH = 7.4): -1.416226
• Log P: -0.8470932
• 摩尔折射率: 35.2169 cm^3
• 极化性: 14.204587 Å^3
• 极化表面积: 69.39 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

• 熔点: 120°C

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Irritant/Hygroscopic/Light Sensitive/Keep Cold under -15C
• 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

• 纯度: ≥98% (TLC); 95%
• Empirical Formula (Hill Notation): C6H11NO3 · HCl

详细说明

MP Biomedicals - 02154748

(5-Aminolevulinic acid methyl ester) Hydrochloride

Sigma Aldrich - A5575

Biochem/physiol Actions
Methyl δ-aminolevulinate (methyl-ALA, MAL) and 5-Aminolevulinic acid (5-ALA) are commonly used in photosentizer reagents for photodynamic therapy to treat conditions such as Acne vulgaris and hypertrophic scarring.