Boc-D-Phe(2,4-Cl₂)-OH - ≥98% , CAS No.114873-12-0

CAS: 114873-12-0 Cat. No.: B166122 Summenformel: C₁₄H₁₇Cl₂NO₄ Molekulargewicht: 334.2 EG-Nummer: 885-472-3

GRADE & PURITY ≥98%

Synonyms

A50122 | MFCD01862941 | Boc-2,4-Dichloro-D-Phenylalanin | BOC-D-2,4-DICHLOROPHENYLALANINE | A894108 | DS-4974 | SCHEMBL4288943 | AM82017 | KSDWBXFRQWMWHO-LLVKDONJSA-N | N-tert-Butoxycarbonyl-D-2,4-Dichloro Phenylalanine | Boc-R-2,4-dichlorophenylalanine |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

A50122 | MFCD01862941 | Boc-2,4-Dichloro-D-Phenylalanin | BOC-D-2,4-DICHLOROPHENYLALANINE | A894108 | DS-4974 | SCHEMBL4288943 | AM82017 | KSDWBXFRQWMWHO-LLVKDONJSA-N | N-tert-Butoxycarbonyl-D-2,4-Dichloro Phenylalanine | Boc-R-2,4-dichlorophenylalanine |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488196005

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196005

Kanonisches Lächeln

CC(C)(C)OC(=O)NC(CC1=C(C=C(C=C1)Cl)Cl)C(=O)O

IUPAC Name

(2R)-3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

InChIKey

KSDWBXFRQWMWHO-LLVKDONJSA-N

INCHI

1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1

Isomere SMILES

CC(C)(C)OC(=O)N[C@H](CC1=C(C=C(C=C1)Cl)Cl)C(=O)O

WGK Deutschland

3

Molekulargewicht

334.2

Reaxy-Rn

42646585

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42646585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Dichlorobenzenes 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 - 1,3-dichlorobenzene - 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: +32.5±1°, c = 1% in methanol
• Schmelzpunkt (°C): 133-137 °C
• Molekulargewicht: 334.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 333.053 Da
• Monoisotopic Mass: 333.053 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 114873-12-0, the molecular formula is C14H17Cl2NO4, and the molecular weight is 334.2 g/mol. InChIKey KSDWBXFRQWMWHO-LLVKDONJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.