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| CAS No.: | 5908-99-6 |
|---|---|
| Name: | Atropine sulfate monohydrate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | 2(C17H23NO3).H2SO4.H2O |
| Molecular Weight: | 387.454 |
| Synonyms: | Donnatal;(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate; sulfuric acid; hydrate;1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), sulfate (2:1) (salt) monohydrate;Antrocol;Prestwick_960;Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-, sulfate (2:1) (salt), monohydrate;Donnazyme;Atropine sulfate [USAN:JAN];Mydrapred;Barbidonna;Atropine sulfate;Enlon Plus;Atropine sulfate (JP14/USP);Atropine sulfate (2:1) monohydrate;Lomotil;Isopto Atropine;Isopto Atropine (TN);[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate; sulfuric acid; hydrate;Colonaid;Atropine sulfate hydrate;Kinesed; |
| EINECS: | 200-235-0 |
| Melting Point: | 187 °C |
| Boiling Point: | 853 °C at 760 mmHg |
| Flash Point: | 469.7 °C |
| Solubility: | soluble in water |
| Appearance: | crystalline solid |
| Hazard Symbols: |
 T+
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| Risk Codes: | 26/28-43-36/37/38 |
| Safety: | 23-45-36/37/39-26-1-25 |
| Transport Information: | UN 1544 6.1/PG 2 |
| PSA: | 191.75000 |
| LogP: | 4.10130 |
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Specification
The IUPAC name of Atropine sulfate monohydrate is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]3-hydroxy-2-phenylpropanoate; sulfuric acid; hydrate. With the CAS registry number 5908-99-6, it is also named as Atropine sulfate ansyr plastic syringe. The product's categories are Heterocyclic Compounds; Tropane Alkaloids; Alkaloids; Biochemistry; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Acetylcholine Receptor. It is crystalline solid which is stable under normal temperature and pressure. What's more, this chemical can be obtained by the salting of atropine. Additionally, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 18.22; (6)ACD/BCF (pH 7.4): 18.14; (7)ACD/KOC (pH 5.5): 534.69; (8)ACD/KOC (pH 7.4): 532.38; (9)#H bond acceptors: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 12; (12)Enthalpy of Vaporization: 129.89 kJ/mol; (13)Vapour Pressure: 5.76E-31 mmHg at 25°C; (14)Rotatable Bond Count: 10; (15)Exact Mass: 694.313531; (16)MonoIsotopic Mass: 694.313531; (17)Topological Polar Surface Area: 184; (18)Heavy Atom Count: 48; (19)Complexity: 434; (20)Defined Atom StereoCenter Count: 4; (21)Undefined Atom StereoCenter Count: 2.
Uses of Atropine sulfate monohydrate: It is anticholinergic drugs which is used to relieve smooth muscle spasm and inhibit glandular secretion in gastrointestinal, renal and biliary colic, keratitis, preanesthetic medication, etc.
When you are using this chemical, please be cautious about it as the following:
It is not only very toxic by inhalation and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe vapour and avoid contact with eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:CN3[C@H]1CC[C@@H]3C[C@@H](C1)OC(=O)C(CO)c2ccccc2.OS(O)(=O)=O.OCC(c1ccccc1)C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C.O
2. InChI:InChI=1/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15+,16?;;