Lavendustin C - Moligand™,≥98% , CAS No.125697-93-0

CAS: 125697-93-0 Cat. No.: L769919 Formula: C₁₄H₁₃NO₅ Molecular Weight: 275.26 Beilstein Registry Number: 6657779 EC Number: 635-029-3 PubChem CID: 3896

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
• IUPAC Name: 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
• InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
• Isomeric SMILES: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
• PubChem CID: 3896
• Molecular Weight: 275.26
• Beilstein: 6657779

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Aminobenzoic acids Salicylic acids Benzoic acids p-Aminophenols Aniline and substituted anilines Benzoyl derivatives Benzylamines Hydroquinones Phenylalkylamines 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Vinylogous acids Amino acids Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - P-aminophenol - Aminophenol - Benzoyl - Benzylamine - Hydroquinone - Aniline or substituted anilines - Phenylalkylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Secondary aliphatic/aromatic amine - Vinylogous acid - Amino acid - Amino acid or derivatives - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 275.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 275.079 Da
• Monoisotopic Mass: 275.079 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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