4-(4-Carboxybenzyl)piperazine-1-carboxylic acid tert-butyl ester - ≥96% , CAS No.479353-63-4

CAS: 479353-63-4 Cat. No.: C184708 Molecular Weight: 320.38 EC Number: 630-035-2

GRADE & PURITY ≥96%

Synonyms

4-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)benzoic acid | AB21436 | 1-Boc-4-(4-Carboxybenzyl)piperazine | 4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid | AC-14203 | FT-0604279 | 4-(4-N-Boc-Piperazin-1-yl)methylbenzoic acid | 4-({4-[(

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)benzoic acid | AB21436 | 1-Boc-4-(4-Carboxybenzyl)piperazine | 4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid | AC-14203 | FT-0604279 | 4-(4-N-Boc-Piperazin-1-yl)methylbenzoic acid | 4-({4-[(

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
• InChIKey: JGOFKAHLQQITIG-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
• Molecular Weight: 320.38
• Reaxy-Rn: 15018657
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15018657&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Benzoic acids Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines N-alkylpiperazines Carbamate esters Amino acids Trialkylamines Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Piperazine-1-carboxylic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Amino acid - Amino acid or derivatives - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 320.400 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 320.174 Da
• Monoisotopic Mass: 320.174 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 417.000
• 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