Gadobutrol - 10mM in Water , CAS No.138071-82-6

CAS: 138071-82-6 Cat. No.: G421441 Peso molecular: 604.71

GRADE & PURITY 10mM in Water

Synonyms

Gadobutrol|138071-82-6|Gadograf|Protovist|1BJ477IO2L|770691-21-9|Gadavist|BAY86-4875|ZK-135079|GADOBUTROL (MART.)|GADOBUTROL [MART.]|GADOBUTROL (USP-RS)|GADOBUTROL [USP-RS]|ZK 135079|GADOBUTROL (USP MONOGRAPH)|GADOBUTROL [USP MONOGRAPH]|gadobutrolum|(10-(

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Gadobutrol (Gadovist, Gadavist) is a non-ionic macrocyclic gadolinium-based contrast agent (GBCA) that is usedfor tissue contrast enhancement in magnetic resonance imaging (MRI).

Specifications

Sinónimos

Gadobutrol | 138071-82-6 | Gadograf | Protovist | 1BJ477IO2L | 770691-21-9 | Gadavist | BAY86-4875 | ZK-135079 | GADOBUTROL (MART.) | GADOBUTROL [MART.] | GADOBUTROL (USP-RS) | GADOBUTROL [USP-RS] | ZK 135079 | GADOBUTROL (USP MONOGRAPH) | GADOBUTROL [USP MONOGRAPH] | gadobutrolum | (10-(

Especificaciones y pureza

10mM in Water

Mecanismos bioquímicos y fisiológicos

Gadobutrol (Gadovist, Gadavist) is a non-ionic macrocyclic gadolinium-based contrast agent (GBCA) that is usedfor tissue contrast enhancement in magnetic resonance imaging (MRI).

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: -6.984
• Recuento HBD: 3
• Enlace rotable: 10

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• InChIKey: ZPDFIIGFYAHNSK-CTHHTMFSSA-K
• INCHI: 1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
• Isómeros SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3]
• Peso molecular: 604.71
• Reaxy-Rn: 12426342
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12426342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tricarboxylic acids and derivatives 1,3-aminoalcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids Carboxylic acid salts Polyols Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic zwitterions Organopnictogen compounds Primary alcohols
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Tricarboxylic acid or derivatives - 1,3-aminoalcohol - 1,2-aminoalcohol - Carboxylic acid salt - Amino acid - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Polyol - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Organopnictogen compound - Alcohol - Organic salt - Organic zwitterion - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

• DMSO (mg/ml) Solubilidad máxima: ＜1
• Agua (mg/ml) Solubilidad máxima: 100
• Agua (mM) Solubilidad máxima: 165.368523755188
• Peso molecular: 604.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 605.133 Da
• Monoisotopic Mass: 605.133 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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