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| CAS No.: | 17086-28-1 |
|---|---|
| Name: | Doxycycline monohydrate |
| Molecular Structure: | |
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| Formula: | C22H24N2O8.H2O |
| Molecular Weight: | 462.45 |
| Synonyms: | 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,monohydrate, [4S-(4a,4aa,5a,5aa,6a,12aa)]-;6-Deoxy-5-oxytetracycline monohydrate;Oracea;2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,hydrate (1:1), (4S,4aR,5S,5aR,6R,12aS)-;(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrate (1:1); |
| EINECS: | 209-271-1 |
| Melting Point: | 167-168℃ |
| Boiling Point: | 819.4 °C at 760 mmHg |
| Flash Point: | 449.4 °C |
| Solubility: | Soluble in ethanol or methanol. Sparingly soluble in water.Soluble in dilute acids, alkali hydroxides and dimethyl sulfoxide. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 190.85000 |
| LogP: | 0.28840 |
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Specification
The Doxycycline monohydrate, with the CAS registry number 17086-28-1, is also known as 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,hydrate (1:1), (4S,4aR,5S,5aR,6R,12aS)-. It belongs to the product categories of Drug bulk; None; Other. This chemical's molecular formula is C22H24N2O8.H2O and molecular weight is 462.45. What's more, its systematic name is (4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide hydrate (1:1). Its classification code is Antibacterial. This chemical is used as an antibiotic.
Physical properties of Doxycycline monohydrate are: (1)# of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): -4.45; (3)ACD/LogD (pH 7.4): -4.86; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 11; (9)#H bond donors: 9; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 181.62 Å2; (12)Flash Point: 449.4 °C; (13)Enthalpy of Vaporization: 124.86 kJ/mol; (14)Boiling Point: 819.4 °C at 760 mmHg; (15)Vapour Pressure: 2.07E-28 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O.CN(C)[C@@H]3C(\O)=C(\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1O)[C@H](C)[C@H]2[C@H](O)[C@@H]34
(2)Std. InChI: 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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
(3)Std. InChIKey: XQTWDDCIUJNLTR-CVHRZJFOSA-N