bis((4S,5S,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride

• ChemBase编号: 132498
• 分子式: C46H58Cl2N4O18
• 平均质量: 1025.87472
• 单一同位素质量: 1024.3123164
• SMILES: CCO.C[C@H]1c2cccc(c2C(=O)C2=C([C@]3(C([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O.C[C@H]1c2cccc(c2C(=O)C2=C([C@]3(C([C@H](C12)O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O.O.Cl.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(C1[C@@H](O)C1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(C1[C@@H](O)C1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CCO.O.Cl.Cl
• InChI: InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(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;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10?,14?,15-,17-,22-;;;;/m00..../s1
• InChIKey: HALQELOKLVRWRI-ZVACAFRPSA-N

名称和登记号

名称

• IUPAC标准名: bis((4S,5S,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide) ethanol hydrate dihydrochloride
• IUPAC传统名: bis((4S,5S,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide) ethyl alcohol hydrate dihydrochloride
• 别名: 多西环素盐酸盐半乙醇化物半水合物; 多西环素 单盐酸半乙醇半水合物; Doxycycline hyclate; Doxycycline hydrochloride hemiethanolate hemihydrate

登记号

• CAS号: 24390-14-5
• MDL号: MFCD07357237
• Beilstein号: 5702728
• PubChem SID: 162226775; 24278399; 24860078
• PubChem CID: 54713024

理论计算性质

• Acid pKa: -2.235276
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.28254
• LogD (pH = 7.4): -6.187371
• Log P: -3.435637
• 摩尔折射率: 113.8919 cm^3
• 极化性: 43.13817 Å^3
• 极化表面积: 181.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Do you have solubility information on this product that you would like to share?; H2O: soluble50 mg/mL, clear, yellow-green

安全信息

• RTECS编号: QI8925000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98% (TLC); ≥98.0% (TLC)
• 级别: certified reference material; VETRANAL™, analytical standard
• 包装: pkg of 1 g
• 适用性: suitable for 1694 per US EPA
• 杂质: ≤5% water; ≤7% ethanol
• Pharmacopeia Traceability: traceable to BP 780; traceable to PhEur D3000000; traceable to USP 1226003
• Empirical Formula (Hill Notation): C22H24N2O8 · HCl · 0.5H2O · 0.5C2H6O

详细说明

Sigma Aldrich - D9891

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Do you have application information on this product that you would like to share?
Doxycycline hyclate is a synthetic oxytetracycline derivative. It has been used to eliminate Borrelia burgdorferi and Anaplasma phagocytophilum in rodent reservoirs and to eliminate Ixodes scapularis ticks1. It is used to inhibit matrix metalloproteinases2 and has been used to inhibit the inflammatory response of Lyme Disease3.
Biochem/physiol Actions
Derivative of oxytetracycline. A broad spectrum inhibitor used to inhibit matrix metallo-proteinases (MMP) such as type 1 collagenase in studies on would healing and tissue remodeling.
Doxycycline hyclate inhibits the inflammatory response to the Lyme Disease Spirochete Borrelia burgdorferi3. It is a broad spectrum inhibitor of matrix metalloproteinases in vivo.
Protocols & Applications
Antibiotic Selector for application, solubility, solution stability, working concentration, and mode of action information

Sigma Aldrich - 33429

Biochem/physiol Actions
Doxycycline hyclate inhibits the inflammatory response to the Lyme Disease Spirochete Borrelia burgdorferi1. It is a broad spectrum inhibitor of matrix metalloproteinases in vivo.
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 44577

Application
Do you have application information on this product that you would like to share?
Biochem/physiol Actions
Doxycycline hyclate inhibits the inflammatory response to the Lyme Disease Spirochete Borrelia burgdorferi1. It is a broad spectrum inhibitor of matrix metalloproteinases in vivo.

Sigma Aldrich - PHR1145

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.
Biochem/physiol Actions
Doxycycline hyclate inhibits the inflammatory response to the Lyme Disease Spirochete Borrelia burgdorferi1. It is a broad spectrum inhibitor of matrix metalloproteinases in vivo.