(+)-Biotin 4-Nitrophenyl Ester - ≥98%(HPLC) , CAS No.33755-53-2

CAS: 33755-53-2 Cat. No.: B152152 Molecular Weight: 365.4 Beilstein Registry Number: 5795810 EC Number: 851-614-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

BNP | Biotinyl-4-nitrophenyl ester | AKOS015900654 | biotin p-nitrophenyl ester | (+)-Biotin-ONP | d-Biotin p-nitrophenyl ester | AKOS040743774 | methyl 4-((2-amino-1-methyl-1H-benzo[d]imidazol-4-yl)oxy)-3,5-dimethoxybenzoate | 1H-Thieno(3,4-d)imidazole-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BNP | Biotinyl-4-nitrophenyl ester | AKOS015900654 | biotin p-nitrophenyl ester | (+)-Biotin-ONP | d-Biotin p-nitrophenyl ester | AKOS040743774 | methyl 4-((2-amino-1-methyl-1H-benzo[d]imidazol-4-yl)oxy)-3, 5-dimethoxybenzoate | 1H-Thieno(3, 4-d)imidazole-4

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186214
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186214
• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
• IUPAC Name: (4-nitrophenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• InChIKey: YUDNXDTXQPYKCA-YDHLFZDLSA-N
• INCHI: 1S/C16H19N3O5S/c20-14(24-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-25-13)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13-,15-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
• WGK Germany: 3
• Molecular Weight: 365.4
• Beilstein: 5795810
• Reaxy-Rn: 1091618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1091618&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: Phenol esters Nitrobenzenes Thienoimidazolidines Phenoxy compounds Nitroaromatic compounds Fatty acid esters Imidazolidinones Thiophenes Thiolanes Ureas Carboxylic acid esters Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Monocarboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organic zwitterions Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Biotin - Phenol ester - Nitrobenzene - Thienoimidazolidine - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Imidazolidinone - Fatty acyl - Imidazolidine - Thiolane - Thiophene - Carbonic acid derivative - Carboxylic acid ester - C-nitro compound - Urea - Organic nitro compound - Carboxylic acid derivative - Azacycle - Dialkylthioether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Thioether - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Aromatic 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

• Solubility: Slightly soluble in Dimethylformamide
• Specific Rotation[α]: 50° (C=1,DMF)
• Melt Point(°C): 165 °C
• Molecular Weight: 365.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 365.105 Da
• Monoisotopic Mass: 365.105 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• 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