Boc-β-Ala-OH - ≥98% , CAS No.3303-84-2

CAS: 3303-84-2 Cat. No.: B105751 分子式: C₈H₁₅NO₄ 分子量: 189.21 Beilstein Registry Number: 1909986 EC番号: 221-979-2

GRADE & PURITY ≥98%

Synonyms

BP-28247 | N-(tert-butoxycarbonyl)-beta-alanine | Q-200738 | Pyrimidine-2,4-diyldiamine | Boc-b-Ala-OH | MFCD00005976 | B2176 | Boc-beta-Ala-OH, >=99.0% (TLC) | W16678 | N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine | A-Ala-OH | N-BOC beta-alanine | Z9959

Storage

2～8℃で保存

Shipped In

濡れた氷

Specifications

同義語

BP-28247 | N-(tert-butoxycarbonyl)-beta-alanine | Q-200738 | Pyrimidine-2,4-diyldiamine | Boc-b-Ala-OH | MFCD00005976 | B2176 | Boc-beta-Ala-OH, >=99.0% (TLC) | W16678 | N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine | A-Ala-OH | N-BOC beta-alanine | Z9959

仕様と純度

≥98%

保管条件

2～8℃で保存

入荷

濡れた氷

純度

≥98%

名前と識別子

• パブケム・シド: 488185334
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488185334
• カノニカル・スマイル: CC(C)(C)OC(=O)NCCC(=O)O
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
• 異性体SMILES: CC(C)(C)OC(=O)NCCC(=O)O
• WGKドイツ: 3
• 分子量: 189.21
• Beilstein: 1909986
• Reaxy-Rn: 1909986
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909986&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 融点（°C）: 77°C
• 分子量: 189.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• 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. Zixin Zhu, Laiyi Liu, Qingyun Xie, Song Chen, Yiwan Sun, Chenjun Huang, Kyu-Jae Lee, Xue Gou, Xiaohong Li.  (2025)  Smart wound management with sustainable pH sensing and dynamic electrotherapy.  Acta Biomaterialia,      [PMID:40846093] [10.1016/j.actbio.2025.08.033]