tert-butyl 3-(hydroxymethyl)azepane-1-carboxylate - ≥97% , CAS No.876147-43-2

CAS: 876147-43-2 Cat. No.: T634846 Molecular Weight: 229.32 PubChem CID: 23521554

GRADE & PURITY ≥97%

Synonyms

tert-butyl 3-(hydroxymethyl)azepane-1-carboxylate | 876147-43-2 | SCHEMBL2071987 | 3-Hydroxymethyl-azepane-1-carboxylic acid tert-butyl ester | E88442 | EN300-300573 | 1-(tert-Butoxycarbonyl)perhydroazepin-3-yl methanol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-butyl 3-(hydroxymethyl)azepane-1-carboxylate | 876147-43-2 | SCHEMBL2071987 | 3-Hydroxymethyl-azepane-1-carboxylic acid tert-butyl ester | E88442 | EN300-300573 | 1-(tert-Butoxycarbonyl)perhydroazepin-3-yl methanol

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCCC(C1)CO
• IUPAC Name: tert-butyl 3-(hydroxymethyl)azepane-1-carboxylate
• InChIKey: GTUZRHLZQZWTGH-UHFFFAOYSA-N
• INCHI: 1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h10,14H,4-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCCC(C1)CO
• PubChem CID: 23521554
• Molecular Weight: 229.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Carbamate esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - 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 azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 229.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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