Boc-2-chloro-D-beta-homophenylalanine - ≥98% , CAS No.218608-93-6

CAS: 218608-93-6 Cat. No.: B356198 Peso molecular: 313.78 PubChem CID: 7021564

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504764660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764660
• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1Cl)CC(=O)O
• IUPAC Name: (3R)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: UBRPCCFLMVZEKN-LLVKDONJSA-N
• INCHI: 1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1Cl)CC(=O)O
• PubChem CID: 7021564
• Peso molecular: 313.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: 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: Amphetamine or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

Propiedades químicas y físicas

• Peso molecular: 313.770 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 313.108 Da
• Monoisotopic Mass: 313.108 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 367.000
• 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