3-methyl-3,6-diazabicyclo[3.1.1]heptane; bis(trifluoroacetic acid) - ≥97% , CAS No.1059700-17-2

CAS: 1059700-17-2 Cat. No.: M626697 Molecular Weight: 340.22 EC Number: 848-071-4 PubChem CID: 87598947

GRADE & PURITY ≥97%

Synonyms

MFCD30802095 | 3-methyl-3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid | 1059700-17-2 | 3-methyl-3,6-diazabicyclo[3.1.1]heptane;bis(trifluoroacetic acid) | NPGQVJMJWYAVNA-UHFFFAOYSA-N | Z3013893659 | 3-methyl-3,6-diazabicyclo[3.1.1]heptane;bis(

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD30802095 | 3-methyl-3, 6-diazabicyclo[3.1.1]heptane;2, 2, 2-trifluoroacetic acid | 1059700-17-2 | 3-methyl-3, 6-diazabicyclo[3.1.1]heptane;bis(trifluoroacetic acid) | NPGQVJMJWYAVNA-UHFFFAOYSA-N | Z3013893659 | 3-methyl-3, 6-diazabicyclo[3.1.1]heptane;bis(

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC2CC(C1)N2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• IUPAC Name: 3-methyl-3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
• InChIKey: NPGQVJMJWYAVNA-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2.2C2HF3O2/c1-8-3-5-2-6(4-8)7-5;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7)
• Isomeric SMILES: CN1CC2CC(C1)N2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• Alternate CAS: 1059700-17-2
• PubChem CID: 87598947
• Molecular Weight: 340.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 N-alkylpiperazines
          • Level6 N-methylpiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: N-alkylpiperazines
• Direct Parent: N-methylpiperazines
• Alternative Parents: Piperidines Alpha-halocarboxylic acids Trialkylamines Azetidines Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: N-methylpiperazine - Piperidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azetidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl 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: 340.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 340.086 Da
• Monoisotopic Mass: 340.086 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 176.000
• 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: 3

XLogP3