Biotin 4-amidobenzoic acid sodium salt - ≥95% , CAS No.102418-74-6

CAS: 102418-74-6 Cat. No.: B293460 Molecular Weight: 385.41 PubChem CID: 23679058

GRADE & PURITY ≥95%

Synonyms

DTXSID50635548 | (+)-Biotin 4-Amidobenzoic Acid, Sodium Salt | J-000685 | AS-75071 | Sodium N-(+)-biotinyl-4-aminobenzoate | Sodium 4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)benzoate | Biotin 4-amidobenzoic acid sodi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID50635548 | (+)-Biotin 4-Amidobenzoic Acid, Sodium Salt | J-000685 | AS-75071 | Sodium N-(+)-biotinyl-4-aminobenzoate | Sodium 4-({5-[(3aS, 4S, 6aR)-2-oxohexahydro-1H-thieno[3, 4-d]imidazol-4-yl]pentanoyl}amino)benzoate | Biotin 4-amidobenzoic acid sodi

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 24891859
• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)NC3=CC=C(C=C3)C(=O)[O-])NC(=O)N2.[Na+]
• IUPAC Name: sodium;4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
• InChIKey: AMXZKFYBAOWERX-HZPCBCDKSA-M
• INCHI: 1S/C17H21N3O4S.Na/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15;/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24);/q;+1/p-1/t12-,13-,15-;/m0./s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC=C(C=C3)C(=O)[O-])NC(=O)N2.[Na+]
• WGK Germany: 3
• PubChem CID: 23679058
• Molecular Weight: 385.41

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: Acylaminobenzoic acid and derivatives Anilides Benzoic acids Thienoimidazolidines N-arylamides Benzoyl derivatives Imidazolidinones Fatty amides Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Carboxylic acid salts Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Acylaminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - Thienoimidazolidine - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Imidazolidinone - Benzenoid - Imidazolidine - Thiolane - Thiophene - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Urea - Thioether - Dialkylthioether - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Organic oxide - Organic sodium salt - Organic nitrogen compound - Organic salt - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic zwitterion - 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

• Melt Point(°C): >300° C
• Molecular Weight: 385.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 385.107 Da
• Monoisotopic Mass: 385.107 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 528.000
• 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: 2

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