Nitrosobiotin - ≥99% , CAS No.56859-26-8

CAS: 56859-26-8 Cat. No.: N981104 EC Number: 977-268-9 PubChem CID: 191424

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2N=O
• IUPAC Name: 5-[(3aR,6S,6aS)-3-nitroso-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
• InChIKey: IFUXQNNMTPBRPW-ZKWXMUAHSA-N
• INCHI: 1S/C10H15N3O4S/c14-8(15)4-2-1-3-7-9-6(5-18-7)13(12-17)10(16)11-9/h6-7,9H,1-5H2,(H,11,16)(H,14,15)/t6-,7-,9-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2N=O
• Alternate CAS: 56859-26-8
• PubChem CID: 191424
• MeSH Entry Terms: nitrosobiotin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Thia fatty acids Imidazolidinones Thiophenes Thiolanes Semicarbazides Nitrosamides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Biotin - Medium-chain fatty acid - Thienoimidazolidine - Heterocyclic fatty acid - Thia fatty acid - Imidazolidinone - Fatty acyl - Fatty acid - Imidazolidine - Semicarbazide - Nitrosamide - Thiophene - Thiolane - Organic n-nitroso compound - Carbonic acid derivative - Organic nitroso compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Dialkylthioether - Thioether - Organic oxide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 273.310 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 273.078 Da
• Monoisotopic Mass: 273.078 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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