N-biotinyl-dodecanoic acid - ≥98% , CAS No.135447-73-3

CAS: 135447-73-3 Cat. No.: N491845 Peso molecular: 441.628

GRADE & PURITY ≥98%

Synonyms

N-Biotinyl-12-aminododecanoic Acid|135447-73-3|12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoic acid|12-(5-((3AS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)dodecanoic acid|SCHEMBL1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-Biotinyl-12-aminododecanoic Acid | 135447-73-3 | 12-[5-[(3aS, 4S, 6aR)-2-oxo-1, 3, 3a, 4, 6, 6a-hexahydrothieno[3, 4-d]imidazol-4-yl]pentanoylamino]dodecanoic acid | 12-(5-((3AS, 4S, 6aR)-2-oxohexahydro-1H-thieno[3, 4-d]imidazol-4-yl)pentanamido)dodecanoic acid | SCHEMBL1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504768930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768930
• Sonrisas canónicas: C1C2C(C(S1)CCCCC(=O)NCCCCCCCCCCCC(=O)O)NC(=O)N2
• IUPAC Name: 12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoic acid
• InChIKey: ALIFRMFPRBTNNH-WFXMLNOXSA-N
• INCHI: 1S/C22H39N3O4S/c26-19(13-10-9-12-18-21-17(16-30-18)24-22(29)25-21)23-15-11-7-5-3-1-2-4-6-8-14-20(27)28/h17-18,21H,1-16H2,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18-,21-/m0/s1
• Isómeros SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCCCCCCC(=O)O)NC(=O)N2
• Peso molecular: 441.628
• Reaxy-Rn: 43823802
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43823802&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines Medium-chain fatty acids Heterocyclic fatty acids Imidazolidinones N-acyl amines Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Azacyclic compounds Dialkylthioethers Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Medium-chain fatty acid - Thienoimidazolidine - Heterocyclic fatty acid - Fatty amide - Imidazolidinone - Fatty acyl - Fatty acid - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Carboxamide group - Secondary carboxylic acid amide - Urea - Dialkylthioether - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Thioether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• 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

• Punto de inflamación (°C): 398.3°C
• Punto de ebullición (°C): 735°C at 760 mmHg
• Peso molecular: 441.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 441.266 Da
• Monoisotopic Mass: 441.266 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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