(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium-9-olate hydrobromide

• ChemBase ID: 131215
• Molecular Formular: C17H22BrNO5
• Molecular Mass: 400.26428
• Monoisotopic Mass: 399.06813481
• SMILES: C[N+]1([C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)OC(=O)[C@H](CO)c1ccccc1)[O-].Br
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2([O-])C)O3.Br
• InChI: InChI=1S/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+,18?;/m1./s1
• InChIKey: MGNNYKWRWHQLCR-FDJOISAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-9-olate hydrobromide
• IUPAC Traditional name: (1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-9-olate hydrobromide
• Synonyms: (-)Scopolamine N-oxide hydrobromide; 天仙子碱 N-氧化物; (-)东莨菪碱 N-氧化物 氢溴酸盐

Database IDs

• CAS Number: 6106-81-6
• EC Number: 228-066-8
• MDL Number: MFCD00050590
• PubChem SID: 162225493
• PubChem CID: 6419978

CALCULATED PROPERTIES

• Acid pKa: 13.981851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22942348
• LogD (pH = 7.4): -0.22942302
• Log P: -0.22942288
• Molar Refractivity: 81.7662 cm^3
• Polarizability: 32.193073 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 3

DETAILS

Sigma Aldrich - S2125

Biochem/physiol Actions
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