DL-3-Phenyllactic acid - ≥98% , CAS No.828-01-3

CAS: 828-01-3 Cat. No.: P113801 分子式: C₉H₁₀O₃ 分子量: 166.17 Beilstein Registry Number: 2209791 EC番号: 212-580-4

GRADE & PURITY ≥98%

Synonyms

3-Phenyl-2-hydroxypropanoate | 8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F | DL-b-Phenyllactic acid | Lactic acid, 3-phenyl-, DL- | beta-Phenyllactic acid | AC1610 | AI3-50440 | DL-Phenyllactic acid | DL--Phenyllactic acid | FT-0624395 | SC6T4O59BK | SCHEMBL5755

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

3-Phenyl-2-hydroxypropanoate | 8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F | DL-b-Phenyllactic acid | Lactic acid, 3-phenyl-, DL- | beta-Phenyllactic acid | AC1610 | AI3-50440 | DL-Phenyllactic acid | DL--Phenyllactic acid | FT-0624395 | SC6T4O59BK | SCHEMBL5755

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 488179802
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488179802
• カノニカル・スマイル: C1=CC=C(C=C1)CC(C(=O)O)O
• IUPAC Name: 2-hydroxy-3-phenylpropanoic acid
• InChIKey: VOXXWSYKYCBWHO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
• 異性体SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
• WGKドイツ: 3
• 分子量: 166.17
• Beilstein: 2209791
• Reaxy-Rn: 2209791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: 2-hydroxy monocarboxylic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

Jurkat (10389 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

blaZ Beta-lactamase (285 Activities)

Discover Target: blaZ

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 95-98°C
• 分子量: 166.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Qiuyang Huang, Xiaoling Zang, Zhiwei Zhang, Hang Yu, Baoyan Ding, Zhuangzhuang Li, Simin Cheng, Xin Zhang, Mustafa R.K. Ali, Xue Qiu, Zhihua Lv.  (2023)  Study on endogenous inhibitors against PD-L1: cAMP as a potential candidate.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:36646351] [10.1016/j.ijbiomac.2023.123266]

2. Cheng Wang, Hao Yu, QiHang Bu, ZiHan Wang, Ning Jiang, JiaoYang Chen, RongXue Sun, QianYuan Liu, JianHua Xu, JiaJun Fu.  (2025)  Supramolecular interaction-enhanced green active packaging films: Design and performance of Ca2+-crosslinked carboxymethyl chitosan composite films.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40210045] [10.1016/j.ijbiomac.2025.143002]

3. Dongqing Li, Zhaohui Chen, En Zhao, Yanmei Zheng, Lin Dong, Wenjun Zhang, Zupeng Chen.  (2025)  Efficient photocatalytic conversion of biomass-derived hydroxyl acids to amino acids over Ni/CdS.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41240565] [10.1016/j.jcis.2025.139400]