tert-Butyl 3-aminophenethylcarbamate - ≥97% , CAS No.180079-94-1

CAS: 180079-94-1 Cat. No.: A168027 Molecular Weight: 236.31 EC Number: 857-543-9

GRADE & PURITY ≥97%

Synonyms

AKOS015958812 | J-011497 | [(3-Aminophenyl)ethyl]carbamic acid tert-butyl ester | [2-(3-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER | [2-(3-Aminophenyl)ethyl]carbamic acid tert-butyl ester | AS-46499 | STR03562 | LYUHXMSAHNAMFY-UHFFFAOYSA-N | tert

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AKOS015958812 | J-011497 | [(3-Aminophenyl)ethyl]carbamic acid tert-butyl ester | [2-(3-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER | [2-(3-Aminophenyl)ethyl]carbamic acid tert-butyl ester | AS-46499 | STR03562 | LYUHXMSAHNAMFY-UHFFFAOYSA-N | tert

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

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)NCCC1=CC(=CC=C1)N
• IUPAC Name: tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate
• InChIKey: LYUHXMSAHNAMFY-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8,14H2,1-3H3,(H,15,16)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)N
• Molecular Weight: 236.31
• Reaxy-Rn: 9396515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9396515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Carbamate esters Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 236.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 236.152 Da
• Monoisotopic Mass: 236.152 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 248.000
• 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