Boc-D-Phe(2-Cl)-OH - ≥98% , CAS No.80102-23-4

CAS: 80102-23-4 Cat. No.: B101696 分子式: C₁₄H₁₈ClNO₄ 分子量: 299.75 Beilstein Registry Number: 8422927

GRADE & PURITY ≥98%

Synonyms

Boc-2-クロロ-D-フェニルアラニン｜Boc-D-2-クロロフェ｜N-Boc-2-クロロ-D-フェニルアラニン

Storage

2～8℃で保存

Shipped In

濡れた氷

Specifications

同義語

Boc-2-クロロ-D-フェニルアラニン｜Boc-D-2-クロロフェ｜N-Boc-2-クロロ-D-フェニルアラニン

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: 488196149
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488196149
• カノニカル・スマイル: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1Cl)C(=O)O
• IUPAC Name: (2R)-3-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: TUUQJNHCVFJMPU-LLVKDONJSA-N
• INCHI: 1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• 異性体SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1Cl)C(=O)O
• WGKドイツ: 3
• 分子量: 299.75
• Beilstein: 8422927
• Reaxy-Rn: 15205653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15205653&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 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• 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 - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives Chlorobenzenes Aryl chlorides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• 比旋光度［α］: [α]20/D +23.5±2°, c = 1% in ethyl acetate
• 融点（°C）: 94-99°C
• 分子量: 299.750 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 299.092 Da
• Monoisotopic Mass: 299.092 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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