N-Carbobenzoxy-1,6-diaminohexane Hydrochloride - ≥98%(HPLC) , CAS No.78618-06-1

CAS: 78618-06-1 Cat. No.: N159514 Molecular Weight: 286.8 Beilstein Registry Number: 4727130 EC Number: 625-075-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD00270151 | N-(6-Aminohexyl)carbamic Acid Benzyl Ester Hydrochloride | benzyl N-(6-aminohexyl)carbamate;hydrochloride | N-Cbz-1,6-diaminohexane HCl | DTXSID10526423 | BENZYL (6-AMINOHEXYL)CARBAMATE HCL | N-Z-1,6-hexanediamine hydrochloride | N1-Cbz-hex

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00270151 | N-(6-Aminohexyl)carbamic Acid Benzyl Ester Hydrochloride | benzyl N-(6-aminohexyl)carbamate;hydrochloride | N-Cbz-1, 6-diaminohexane HCl | DTXSID10526423 | BENZYL (6-AMINOHEXYL)CARBAMATE HCL | N-Z-1, 6-hexanediamine hydrochloride | N1-Cbz-hex

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488198370
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198370
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NCCCCCCN.Cl
• IUPAC Name: benzyl N-(6-aminohexyl)carbamate;hydrochloride
• InChIKey: GMSZGOGHNFZOMF-UHFFFAOYSA-N
• INCHI: 1S/C14H22N2O2.ClH/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13;/h3-5,8-9H,1-2,6-7,10-12,15H2,(H,16,17);1H
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NCCCCCCN.Cl
• WGK Germany: 3
• Molecular Weight: 286.8
• Beilstein: 4727130
• Reaxy-Rn: 4727129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4727129&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carbamate esters Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 175-180 °C
• Molecular Weight: 286.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 286.145 Da
• Monoisotopic Mass: 286.145 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 216.000
• 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: 2

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