Biotin-sar-oh - ≥98% , CAS No.154024-76-7

CAS: 154024-76-7 Cat. No.: B1024586 PubChem CID: 20610692

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CN(CC(=O)O)C(=O)CCCCC1C2C(CS1)NC(=O)N2
• IUPAC Name: 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetic acid
• InChIKey: FCDUPOLHSWBTFL-AUTRQRHGSA-N
• INCHI: 1S/C13H21N3O4S/c1-16(6-11(18)19)10(17)5-3-2-4-9-12-8(7-21-9)14-13(20)15-12/h8-9,12H,2-7H2,1H3,(H,18,19)(H2,14,15,20)/t8-,9-,12-/m0/s1
• Isomere SMILES: CN(CC(=O)O)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
• PubChem CID: 20610692

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: N-acyl-alpha amino acids Thienoimidazolidines N-acyl amines Imidazolidinones Thiolanes Tertiary carboxylic acid amides Thiophenes Ureas Azacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Thienoimidazolidine - Imidazolidinone - N-acyl-amine - Imidazolidine - Thiophene - Thiolane - Tertiary carboxylic acid amide - Carboxamide group - Urea - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Dialkylthioether - Thioether - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 315.390 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 315.125 Da
• Monoisotopic Mass: 315.125 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 432.000
• 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