1-Boc-hexahydro-1,4-diazepine - ≥96% , CAS No.112275-50-0

CAS: 112275-50-0 Cat. No.: B119041 Molecular Weight: 200.28 Beilstein Registry Number: 7581789 EC Number: 628-955-4

GRADE & PURITY ≥96%

Synonyms

1-homopiperazine carboxylic acid tert-butyl ester | BOC-HOMOPIPERAZINE | N-(t-Butyloxycarbonyl)-homopiperazine hydrochloride | 1-Boc-hexahydro-1,4-diazepine, 98% | FT-0652082 | HEXAHYDRO-1H-1,4-DIAZEPINE-1-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER | AB0589

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is an N-boc protected homopiperazine. Its enthalpy of vaporization at boiling point (558.15K) is 49.498kjoule/mol.
Used in synthesis of potent anticoagulant.

Specifications

Synonyms

1-homopiperazine carboxylic acid tert-butyl ester | BOC-HOMOPIPERAZINE | N-(t-Butyloxycarbonyl)-homopiperazine hydrochloride | 1-Boc-hexahydro-1, 4-diazepine, 98% | FT-0652082 | HEXAHYDRO-1H-1, 4-DIAZEPINE-1-CARBOXYLIC ACID, 1, 1-DIMETHYLETHYL ESTER | AB0589

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488192991
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192991
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCNCC1
• IUPAC Name: tert-butyl 1,4-diazepane-1-carboxylate
• InChIKey: WDPWEXWMQDRXAL-UHFFFAOYSA-N
• INCHI: 1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCNCC1
• WGK Germany: 3
• Molecular Weight: 200.28
• Beilstein: 7581789
• Reaxy-Rn: 7581789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7581789&ln=

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 Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - 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

• Solubility: Not miscible or difficult to mix in water.
• Sensitivity: Air Sensitive,Moisture Sensitive
• Refractive Index: 1.471
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 95-110°C
• Molecular Weight: 200.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.152 Da
• Monoisotopic Mass: 200.152 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1