4-((Benzyloxy)carbonyl)piperazine-2-carboxylic acid - ≥95% , CAS No.64172-98-1

CAS: 64172-98-1 Cat. No.: B194363 Molecular Weight: 264.28 EC Number: 675-911-5

GRADE & PURITY ≥95%

Synonyms

Q-102958 | FT-0660109 | 4-phenylmethoxycarbonylpiperazine-2-carboxylic Acid | AC-11876 | 4-(benzyloxycarbonyl)piperazine-2-carboxylic acid;N-4-CBZ-2-PIPERAZINECARBOXYLIC ACID | AB11022 | 4-[(benzyloxy)carbonyl]-2-piperazinecarboxylic acid | 4-N-CBZ-pipera

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Q-102958 | FT-0660109 | 4-phenylmethoxycarbonylpiperazine-2-carboxylic Acid | AC-11876 | 4-(benzyloxycarbonyl)piperazine-2-carboxylic acid;N-4-CBZ-2-PIPERAZINECARBOXYLIC ACID | AB11022 | 4-[(benzyloxy)carbonyl]-2-piperazinecarboxylic acid | 4-N-CBZ-pipera

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC(N1)C(=O)O)C(=O)OCC2=CC=CC=C2
• IUPAC Name: 4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
• InChIKey: ARLOIFJEXPDJGV-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)
• Isomeric SMILES: C1CN(CC(N1)C(=O)O)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 264.28
• Reaxy-Rn: 8696375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8696375&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids Piperazine carboxylic acids Carbamate esters Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Piperazine-1-carboxylic acid - Piperazine-2-carboxylic acid - 1,4-diazinane - Piperazine - Carbamic acid ester - Amino acid or derivatives - Amino acid - Secondary amine - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 264.280 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 264.111 Da
• Monoisotopic Mass: 264.111 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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