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

CAS: 135447-73-3 Cat. No.: N491845 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768930
• Canonical Smiles: 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
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCCCCCCC(=O)O)NC(=O)N2
• Molecular Weight: 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
    • 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 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
• 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

• Flash Point(°C): 398.3°C
• Boil Point(°C): 735°C at 760 mmHg
• Molecular Weight: 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