CAS No.17086-28-1,Doxycycline monohydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17086-28-1
Name:	Doxycycline monohydrate

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
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