tert-Butyl 3-azabicyclo[3.1.0]hexan-6-ylcarbamate - ≥95% , CAS No.198211-38-0

CAS: 198211-38-0 Cat. No.: T587960 Molecular Weight: 198.26 EC Number: 814-507-7 PubChem CID: 11148308

GRADE & PURITY ≥95%

Synonyms

Z850973976 | 6-(Boc-amino)-3-azabicyclo[3.1.0]hexan | AKOS006237874 | FT-0662346 | MFCD12198677 | Carbamic acid, 3-azabicyclo[3.1.0]hex-6-yl-, 1,1-dimethylethyl ester (9CI) | tert-butyl 3-azabicyclo[3.1.0]hex-6-ylcarbamate | (S)-Modafinil-d10 Carboxylate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Z850973976 | 6-(Boc-amino)-3-azabicyclo[3.1.0]hexan | AKOS006237874 | FT-0662346 | MFCD12198677 | Carbamic acid, 3-azabicyclo[3.1.0]hex-6-yl-, 1, 1-dimethylethyl ester (9CI) | tert-butyl 3-azabicyclo[3.1.0]hex-6-ylcarbamate | (S)-Modafinil-d10 Carboxylate

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

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: CC(C)(C)OC(=O)NC1C2C1CNC2
• IUPAC Name: tert-butyl N-(3-azabicyclo[3.1.0]hexan-6-yl)carbamate
• InChIKey: QIYOMZXJQAKHEK-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O2/c1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-8,11H,4-5H2,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1C2C1CNC2
• Alternate CAS: 198211-38-0
• PubChem CID: 11148308
• Molecular Weight: 198.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Pyrrolidines Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidine - Carbamic acid ester - Pyrrolidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.137 Da
• Monoisotopic Mass: 198.137 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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