GRADE & PURITY Analytical standard

Synonyms

GLUFOSFAMIDE [MART.] | BENZENEMETHANOL, .ALPHA.-((BUTYLAMINO)METHYL)-4-HYDROXY-, SULFATE (2:1) (SALT) | BENZENEMETHANOL, .ALPHA.-((BUTYLAMINO)METHYL)-4-HYDROXY-, SULPHATE (2:1) (SALT) | .ALPHA.-((BUTYLAMINO)METHYL)-P-HYDROXYBENZYL ALCOHOL SULFATE (2:1) (S

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

GLUFOSFAMIDE [MART.] | BENZENEMETHANOL, .ALPHA.-((BUTYLAMINO)METHYL)-4-HYDROXY-, SULFATE (2:1) (SALT) | BENZENEMETHANOL, .ALPHA.-((BUTYLAMINO)METHYL)-4-HYDROXY-, SULPHATE (2:1) (SALT) | .ALPHA.-((BUTYLAMINO)METHYL)-P-HYDROXYBENZYL ALCOHOL SULFATE (2:1) (S

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCNCC(C1=CC=C(C=C1)O)O.CCCCNCC(C1=CC=C(C=C1)O)O.OS(=O)(=O)O
• IUPAC Name: 4-[2-(butylamino)-1-hydroxyethyl]phenol;sulfuric acid
• InChIKey: PARMADWNFXEEFC-UHFFFAOYSA-N
• INCHI: 1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
• Isómeros SMILES: CCCCNCC(C1=CC=C(C=C1)O)O.CCCCNCC(C1=CC=C(C=C1)O)O.OS(=O)(=O)O
• Peso molecular: 258.32
• Reaxy-Rn: 14708717
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14708717&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Aralkylamines Organic sulfate salts Benzene and substituted derivatives Organic sulfuric acids and derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Not available
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Organic sulfate salt - Organic sulfuric acid or derivatives - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organic zwitterion - Aromatic alcohol - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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

• Peso molecular: 516.600 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 516.251 Da
• Monoisotopic Mass: 516.251 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3