Basic information
- CAS
5908-99-6- Standard SMILES
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O.O=S(=O)(O)O- InChIKey
JPKKQJKQTPNWTR-UHFFFAOYSA-N- Molecular formula
- C34H50N2O11S
- Average molar mass
- 694.8 g/mol
- Monoisotopic mass
- 694.31353159
Overview
See also: Atropine (annotation moved to); Atropine Sulfate (annotation moved to); Hyoscyamine (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- (8-Methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
- IUPAC
- bis((8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate);sulfuric acid;hydrate
- English name
- Atropine sulfate monohydrate
- Molecular formula
- C17H25NO7S
- Molecular weight
- 387.45
Names & synonyms
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate(8-Methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrateRefChem:405437611-792-8Atropine sulfate monohydrate5908-99-6Atropine sulfateAtropine sulphateSulfate d'atropineBIS(()-HYOSCYAMINE) SULFURIC ACID HYDRATEAtropine (sulfate monohydrate)Atropsiol
Show more names
ATRAZINEHYOSCYAMINE SULFATEATROPINE SULPHATE MONOHYDRATEα-(hydroxymethyl)-benzeneacetic acid (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester sulfate, hydrate (2:1:1)AtroptTROPINI SULFASAtropineSulfatATROPINI SULFASatropiniumsulfat
Atropine sulfate (H2O)endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate dihydrate(2:1:2)orb320810Atropine sulfate salt monohydrateHMS1569B12HMS2096B12HMS5080A16Hyoscyamine sulfate hydrate [M+H]+
Properties
Computed structural properties
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Melting point
- 189 · 189-192 °C (A)(lit.)
- alpha
- -0.6 · -0.6 º (per USP 25 ºC)
- storage temp.
- Poison room
- solubility
- 2 O: · H2O: soluble2.5g/mL (stable for several days at 4°C.)
- form
- Powder
- color
- white
- Water Solubility
- soluble
- Sensitive
- Light Sensitive
- Merck
- 14 · 14,875
- BRN
- 6109275 · 6109275
- Stability
- Hygroscopic
- InChI
- InChI=1/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16;
- InChIKey
- VJFQPODMEGSXHC-RIMUKSHENA-N
- SMILES
- O([C@@H]1C[C@@H]2CC[C@@H](N2C)C1)C(=O)C(C1C=CC=CC=1)CO.S(O)(O)(=O)=O |&1:1,3,6,r|
- LogP
- 2.137 · 2.137 (est)
- CAS DataBase Reference
- 5908 · 5908-99-6(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (97.3%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 1 (97.3%)
Safety data
- F
- 3-8-10
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 2
- tsca
- Yes
- rtecs
- CK2455000
- ridadr
- UN 1544 6.1/PG 2
- hs_code
- 29399900
- risk_code
- 26/28-43-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 23-45-36/37/39-26-1-25
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
Chemistry & industry
Pharmacology
FDA Pharmacological Classification
ATROPINE SULFATE MONOHYDRATE
Anticholinergic [EPC]; Cholinergic Antagonists [MoA]; Cholinergic Muscarinic Antagonists [MoA]; Cholinergic Muscarinic Antagonist [EPC]
Applications
UsesAnticholinergic;Muscarinic antagonist
Usesmydriatic and anticholinergie agent in ophthalmie preparations and pre-anesthetie medications; antidote to organophosphous insecticides
UsesAtropine sulfate is mydriatic; antispasmodic; used in preanesthetic medication.
General DescriptionAtropine is isolated from Atropa belladonna, Datura stramonium and Mandragora officinarum. It is a tertiary amine, which acts as a cholinergic receptor antagonist.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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