N-Boc-2-piperidineethanol - ≥97% , CAS No.118811-03-3

CAS: 118811-03-3 Cat. No.: I166299 Molecular Weight: 229.32 EC Number: 625-395-2

GRADE & PURITY ≥97%

Synonyms

1-piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1,1-dimethylethyl ester, (2r)- | AKOS005263817 | (+/-)-n-boc-piperidine-2-ethanol | SB31588 | EN300-61979 | SCHEMBL1551631 | AB12456 | AB12455 | Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate | N-BO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-piperidinecarboxylic acid, 2-(2-hydroxyethyl)-, 1, 1-dimethylethyl ester, (2r)- | AKOS005263817 | (+/-)-n-boc-piperidine-2-ethanol | SB31588 | EN300-61979 | SCHEMBL1551631 | AB12456 | AB12455 | Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate | N-BO

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763225
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763225
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCCC1CCO
• IUPAC Name: tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
• InChIKey: LTVQOFUGXMVESU-UHFFFAOYSA-N
• INCHI: 1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10,14H,4-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCCC1CCO
• WGK Germany: 3
• Molecular Weight: 229.32
• Reaxy-Rn: 7529953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7529953&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Carbamate esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 229.320 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 229.168 Da
• Monoisotopic Mass: 229.168 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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