5-amino-4-oxo(3-13C)pentanoic acid hydrochloride

• ChemBase编号: 134707
• 分子式: C5H10ClNO3
• 平均质量: 168.58345484
• 单一同位素质量: 168.0382757
• SMILES: C([13CH2]C(=O)CN)C(=O)O.Cl
• Canonical SMILES: NCC(=O)[13CH2]CC(=O)O.Cl
• InChI: InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H/i1+1
• InChIKey: ZLHFONARZHCSET-YTBWXGASSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-oxo(3-^1^3C)pentanoic acid hydrochloride
• IUPAC传统名: 5-amino-4-oxo(3-^1^3C)pentanoic acid hydrochloride
• 别名: 5-氨基酮戊酸-3-13C 盐酸盐; 5-Amino-4-oxopentanoic Acid-13C; Hydrochloride; δ-Aminolevulinic-13C Acid Hydrochloride; Aminolevulinic-13C Acid Hydrochloride; 5-ALA HCl-13C; Levulan-13C; 5-Aminolevulinic Acid-3-13C Hydrochloride; 5-Aminolevulinic acid-3-13C hydrochloride

登记号

• MDL号: MFCD00143417
• PubChem SID: 162228983
• PubChem CID: 12358378

理论计算性质

• Acid pKa: 4.0531516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2572048
• LogD (pH = 7.4): -3.3702924
• Log P: -3.2526455
• 摩尔折射率: 30.4478 cm^3
• 极化性: 12.14889 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Crystalline Solid
• 熔点: 149-153°C; 156 °C (dec.)(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 168.58 by atom % calculation
• 线性分子式: H2NCH2CO13CH2CH2CO2H · HCl

详细说明

Sigma Aldrich - 593834

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A611782

Naturally occurring amino acid; precursor of tetrapyrroles in the biosynthesis of chlorophyll and heme. Antineoplastic (photosensitizer).

参考文献

• Sisler, E.C., et al.: Physiol. Plant., 16, 315 (1963)
• Herdeis, C., et al.: Arch. Pharm., 317, 304 (1963)
• Peng, Q., et al.: Cancer, 79, 2282(1963)