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6533-68-2

Basic Information
CAS No.: 6533-68-2
Name: Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrobromide, hydrate (1:1:3), (aS)-
Molecular Structure:
Molecular Structure of 6533-68-2 (Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrobromide, hydrate (1:1:3), (aS)-)
Formula: C17H28BrNO7
Molecular Weight: 438.37
Synonyms: Scopolamine hydrobromide
EINECS: 204-050-6
Density: 1.31 g/cm3
Melting Point: 197-194 °C
Boiling Point: 460.3 °C at 760 mmHg
Flash Point: 232.2 °C
Solubility: 1.0 gm/1.5 mL (NTP, 1992)
Appearance: white crystalline solid
Hazard Symbols: VeryT+
Risk Codes: 26/27/28
Safety: 45-25-1
Transport Information:
PSA: 89.99000
LogP: 1.62120
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Specification

The Scopolamine hydrobromide trihydrate, with the CAS registry number 6533-68-2, is also known as (-)-Scopolamine hydrobromide trihydrate. It belongs to the product categories of Alkaloids; Biochemistry; Tropane Alkaloids. This chemical's molecular formula is C17H28BrNO7 and molecular weight is 438.31072. Its IUPAC name is called . This chemical's classification codes are Anticholinergic [ophthalmic]; Mutation data; Tumor data.

Physical properties of Scopolamine hydrobromide trihydrate: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 6; (9)Flash Point: 356.1 °C; (10)Enthalpy of Vaporization: 102.76 kJ/mol; (11)Boiling Point: 665.2 °C at 760 mmHg; (12)Vapour Pressure: 1.34E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation, in contact with skin and if swallowed. You must avoid contact with eyes. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br
(2)Isomeric SMILES: CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br
(3)InChI: InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15?,16?;;;;/m1..../s1
(4)InChIKey: LACQPOBCQQPVIT-BMGYFXACSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1413mg/kg (1413mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 17, Pg. 60, 1970