tert-butyl 6-hydroxy-1,4-diazepane-1-carboxylate - ≥97% , CAS No.956317-40-1

CAS: 956317-40-1 Cat. No.: T680484 EC Number: 836-888-9 PubChem CID: 57690878

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCNCC(C1)O
• IUPAC Name: tert-butyl 6-hydroxy-1,4-diazepane-1-carboxylate
• InChIKey: GBVLDEOLVSGEJQ-UHFFFAOYSA-N
• INCHI: 1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(13)7-12/h8,11,13H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCNCC(C1)O
• PubChem CID: 57690878

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Carbamate esters Tertiary amines Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Carbamic acid ester - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
• 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: 216.280 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.147 Da
• Monoisotopic Mass: 216.147 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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