N-Carbobenzoxypropargylamine - ≥98% , CAS No.120539-91-5

CAS: 120539-91-5 Cat. No.: N405386 Molecular Weight: 189.21 EC Number: 836-215-9

GRADE & PURITY ≥98%

Synonyms

AB61413 | N-Cbz-propargylamine | N-Cbz-Propylamine | SVBHWCDDVMKYTN-UHFFFAOYSA-N | Carbamic acid, 2-propynyl-, phenylmethyl ester | Z193021306 | A906971 | N-Cbz-2-propyn-1-amine | Benzyl N-prop-2-ynylcarbamate | AKOS006243096 | AS-38735 | BENZYL PROP-2-YN

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AB61413 | N-Cbz-propargylamine | N-Cbz-Propylamine | SVBHWCDDVMKYTN-UHFFFAOYSA-N | Carbamic acid, 2-propynyl-, phenylmethyl ester | Z193021306 | A906971 | N-Cbz-2-propyn-1-amine | Benzyl N-prop-2-ynylcarbamate | AKOS006243096 | AS-38735 | BENZYL PROP-2-YN

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504766063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766063
• Canonical Smiles: C#CCNC(=O)OCC1=CC=CC=C1
• IUPAC Name: benzyl N-prop-2-ynylcarbamate
• InChIKey: SVBHWCDDVMKYTN-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO2/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,12,13)
• Isomeric SMILES: C#CCNC(=O)OCC1=CC=CC=C1
• Molecular Weight: 189.21
• Reaxy-Rn: 4863604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4863604&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 carbonic acids and derivatives Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Carbonic acid derivative - Acetylide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

Chemical and Physical Properties

• Solubility: Soluble in Ethanol
• Flash Point(°C): 150 °C
• Melt Point(°C): 37 °C
• Molecular Weight: 189.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 189.079 Da
• Monoisotopic Mass: 189.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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