1,4-di-tert-butyl 2-(aminomethyl)piperazine-1,4-dicarboxylate - ≥97% , CAS No.1256815-07-2

CAS: 1256815-07-2 Cat. No.: D173030 Molecular Weight: 315.414

GRADE & PURITY ≥97%

Synonyms

MFCD28501732 | C15H29N3O4 | SB13529 | 1256815-07-2 | SCHEMBL18342443 | SY343940 | Di-tert-butyl2-(aminomethyl)piperazine-1,4-dicarboxylate | (S)-(1,4-Di-Boc-2-piperazinyl)methanamine | AS-51943 | 1,4-di-tert-butyl 2-(aminomethyl)piperazine-1,4-dicarboxyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD28501732 | C15H29N3O4 | SB13529 | 1256815-07-2 | SCHEMBL18342443 | SY343940 | Di-tert-butyl2-(aminomethyl)piperazine-1, 4-dicarboxylate | (S)-(1, 4-Di-Boc-2-piperazinyl)methanamine | AS-51943 | 1, 4-di-tert-butyl 2-(aminomethyl)piperazine-1, 4-dicarboxyla

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(C(C1)CN)C(=O)OC(C)(C)C
• IUPAC Name: ditert-butyl 2-(aminomethyl)piperazine-1,4-dicarboxylate
• InChIKey: XJELTUFOFGNOTB-UHFFFAOYSA-N
• INCHI: 1S/C15H29N3O4/c1-14(2,3)21-12(19)17-7-8-18(11(9-16)10-17)13(20)22-15(4,5)6/h11H,7-10,16H2,1-6H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(C(C1)CN)C(=O)OC(C)(C)C
• Molecular Weight: 315.414
• Reaxy-Rn: 20806468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20806468&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: Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - Tertiary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic 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: 315.410 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 315.216 Da
• Monoisotopic Mass: 315.216 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 412.000
• 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