tert-Butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate - ≥98% , CAS No.1228675-18-0

CAS: 1228675-18-0 Cat. No.: T586708 Molecular Weight: 198.26 EC Number: 817-981-3 PubChem CID: 50986452

GRADE & PURITY ≥98%

Synonyms

t-Butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate | tert-butyl (+/-)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate | tert-butyl (+/-)-2,5-diazabicyclo [4.1.0]heptane-2-carboxylate | EN300-89740 | 1,1-Dimethylethyl 2,5-diazabicyclo[4.1.0]heptane-2-carbox

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

t-Butyl 2, 5-diazabicyclo[4.1.0]heptane-2-carboxylate | tert-butyl (+/-)-2, 5-diazabicyclo[4.1.0]heptane-2-carboxylate | tert-butyl (+/-)-2, 5-diazabicyclo [4.1.0]heptane-2-carboxylate | EN300-89740 | 1, 1-Dimethylethyl 2, 5-diazabicyclo[4.1.0]heptane-2-carbox

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCNC2C1C2
• IUPAC Name: tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
• InChIKey: MALCQJIQWIWGOV-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12/h7-8,11H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCNC2C1C2
• Alternate CAS: 1228675-18-0
• PubChem CID: 50986452
• Molecular Weight: 198.26

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: 1,4-diazepanes Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperazine-1-carboxylic acid - 1,4-diazepane - Diazepane - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aliphatic heteropolycyclic 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: 198.260 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 198.137 Da
• Monoisotopic Mass: 198.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1