4-Chloro-3，5-DiaminobenzoicAcidIsobutylEster - ≥98% , CAS No.32961-44-7

CAS: 32961-44-7 Cat. No.: C133651 Molecular Weight: 242.702 EC Number: 251-311-5

GRADE & PURITY ≥98%

Synonyms

2-methylpropyl 3,5-diamino-4-chlorobenzoate | SCHEMBL559800 | Isobutyl 4-chloro-3,5-diaminobenzoate | Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester | DTXSID8067735 | Isobutyl 3,5-diamino-4-chlorobenzoate | AKOS003273097 | AS-10933 | MFCD002725

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-methylpropyl 3, 5-diamino-4-chlorobenzoate | SCHEMBL559800 | Isobutyl 4-chloro-3, 5-diaminobenzoate | Benzoic acid, 3, 5-diamino-4-chloro-, 2-methylpropyl ester | DTXSID8067735 | Isobutyl 3, 5-diamino-4-chlorobenzoate | AKOS003273097 | AS-10933 | MFCD002725

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)COC(=O)C1=CC(=C(C(=C1)N)Cl)N
• IUPAC Name: 2-methylpropyl 3,5-diamino-4-chlorobenzoate
• InChIKey: KHUIRIRTZCOEMK-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
• Isomeric SMILES: CC(C)COC(=O)C1=CC(=C(C(=C1)N)Cl)N
• Molecular Weight: 242.702
• Reaxy-Rn: 23418412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23418412&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Chlorobenzenes Aryl chlorides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Melt Point(°C): 86-90℃
• Molecular Weight: 242.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.082 Da
• Monoisotopic Mass: 242.082 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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