Doxycycline monohydrate - ≥97% , CAS No.17086-28-1

CAS: 17086-28-1 Cat. No.: D132421 Fórmula: C₂₂H₂₄N₂O₈•H₂O Peso molecular: 462.46 (444.44anhy) Número CE: 605-591-4 PubChem CID: 54684461

GRADE & PURITY ≥97%

Synonyms

4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrate | D00307 | DOXYCYCLINE [MI] | Monodox | GS-3065 | SCHEMBL1649970 | (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Application

An antimicrobial. Inhibits angiogenesis and reduces lung metastases by inhibiting matrix metalloproteinasesDoxycycline monohydrate acts as an antibiotic, antimicrobial agent and a matrix metalloproteinase inhibitor. It is also used for the treatment of chloroquine-resistant falciparum malaria. Further, it is used to treat a wide variety of bacterial infections, including those that cause acne. In addition to this, it inhibits the bacterial protein synthesis by preventing the interaction of aminoacyl-tRNA and the bacterial ribosome.

Specifications

Sinónimos

4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrate | D00307 | DOXYCYCLINE [MI] | Monodox | GS-3065 | SCHEMBL1649970 | (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504771364
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771364
• Sorrisos canónicos: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
• InChIKey: FZKWRPSUNUOXKJ-CVHRZJFOSA-N
• INCHI: 1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
• SMILES isoméricas: C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
• WGK Alemanha: 2
• PubChem CID: 54684461
• Peso molecular: 462.46 (444.44anhy)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Tetracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Tetracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracyclines
• Alternative Parents: Naphthols and derivatives Cyclohexenones Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Polyols Enols Carboximidic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - 1-naphthol - Naphthalene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Benzenoid - Vinylogous acid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketone - Polyol - Enol - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
• 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

Propriedades químicas e físicas

• Solubilidade: Soluble in ethanol or methanol. Sparingly soluble in water.Soluble in dilute acids, alkali hydroxides and dimethyl sulfoxide.
• Ponto de inflamação (°F): 35.6 °F
• Ponto de inflamação (°C): 2 °C
• Ponto de fusão (°C): 167-168℃
• Peso molecular: 462.400 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 462.164 Da
• Monoisotopic Mass: 462.164 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

XLogP3