2,5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/MS] - ≥98%(HPLC)(T) , CAS No.666174-80-7

CAS: 666174-80-7 Cat. No.: D155431 Peso molecular: 227.26

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

SCHEMBL6512662 | 2,5-Dihydroxybenzoicacidbutylaminesalt | 2,5-Dihydroxybenzoic acid butylamine salt | OGLUKKYDTRVMHP-UHFFFAOYSA-N | 2,5-Dihydroxybenzoic acid--butan-1-amine (1/1) | T71195 | 2,5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/M

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL6512662 | 2, 5-Dihydroxybenzoicacidbutylaminesalt | 2, 5-Dihydroxybenzoic acid butylamine salt | OGLUKKYDTRVMHP-UHFFFAOYSA-N | 2, 5-Dihydroxybenzoic acid--butan-1-amine (1/1) | T71195 | 2, 5-Dihydroxybenzoic Acid Butylamine Salt [Matrix for MALDI-TOF/M

Especificaciones y pureza

≥98%(HPLC)(T)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)(T)

Nombres e identificadores

• Pubchem Sid: 504771964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771964
• Sonrisas canónicas: CCCCN.C1=CC(=C(C=C1O)C(=O)O)O
• IUPAC Name: butan-1-amine;2,5-dihydroxybenzoic acid
• InChIKey: OGLUKKYDTRVMHP-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4.C4H11N/c8-4-1-2-6(9)5(3-4)7(10)11;1-2-3-4-5/h1-3,8-9H,(H,10,11);2-5H2,1H3
• Isómeros SMILES: CCCCN.C1=CC(=C(C=C1O)C(=O)O)O
• Peso molecular: 227.26
• Reaxy-Rn: 11096638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11096638&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 115 °C
• Peso molecular: 227.260 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 170.000
• 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: 2

XLogP3

Referencias

1. Zhengge Chen, Yi Hong, Futao Lin, Xiongfei Zha, Fengcheng Lin, Yang Li, Bin Hu, Qi Huang, Lei Li, Zhengxu Huang, Li Ding, Zhen Zhou.  (2025)  An Ultra-High-Resolution Mass Spectrometer with an Intermediate-Pressure Matrix-Assisted Laser Desorption/Ionization Source.  ANALYTICAL CHEMISTRY,      [PMID:40082255] [10.1021/acs.analchem.5c00006]