3-Amino-N-isopropylbenzamide - ≥97% , CAS No.81882-62-4

CAS: 81882-62-4 Cat. No.: A186750 Molecular Weight: 178.2 EC Number: 279-842-8

GRADE & PURITY ≥97%

Synonyms

SCHEMBL3650360 | 3-Amino-N-(propan-2-yl)benzene-1-carboximidic acid | EINECS 279-842-8 | AKOS000129373 | BBL023673 | 3-Amino-N-isopropylbenzamide, AldrichCPR | 3-amino-N-propan-2-ylbenzamide | STK864406 | GYXJWWPQRQOJRM-UHFFFAOYSA-N | VS-07480 | Z23912442

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL3650360 | 3-Amino-N-(propan-2-yl)benzene-1-carboximidic acid | EINECS 279-842-8 | AKOS000129373 | BBL023673 | 3-Amino-N-isopropylbenzamide, AldrichCPR | 3-amino-N-propan-2-ylbenzamide | STK864406 | GYXJWWPQRQOJRM-UHFFFAOYSA-N | VS-07480 | Z23912442

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762325
• Canonical Smiles: CC(C)NC(=O)C1=CC(=CC=C1)N
• IUPAC Name: 3-amino-N-propan-2-ylbenzamide
• InChIKey: GYXJWWPQRQOJRM-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3,(H,12,13)
• Isomeric SMILES: CC(C)NC(=O)C1=CC(=CC=C1)N
• Molecular Weight: 178.2
• Reaxy-Rn: 5863281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5863281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene 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: 178.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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