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136310-93-5 molecular structure
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(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

ChemBase ID: 73104
Molecular Formular: C19H22BrNO4S2
Molecular Mass: 472.41628
Monoisotopic Mass: 471.01736219
SMILES and InChIs

SMILES:
[Br-].[C@@H]12[C@@H]3[C@H]([C@@H]([N+]1(C)C)C[C@@H](C2)OC(=O)C(c1cccs1)(c1cccs1)O)O3
Canonical SMILES:
O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.[Br-]
InChI:
InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12?,13?,16-,17+;
InChIKey:
DQHNAVOVODVIMG-GVXYIPJDSA-M

Cite this record

CBID:73104 http://www.chembase.cn/molecule-73104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
IUPAC Traditional name
(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
Synonyms
Spiriva
Tiova
BA 679BR
Tiopropium
Tiotropium Bromide
CAS Number
136310-93-5
PubChem SID
162038024
PubChem CID
5487426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2546 external link Add to cart Please log in.
Data Source Data ID
PubChem 5487426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.351076  H Acceptors
H Donor LogD (pH = 5.5) -1.7571676 
LogD (pH = 7.4) -1.7481594  Log P -1.7572837 
Molar Refractivity 109.182 cm3 Polarizability 38.91962 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
Muscarinic receptor expand Show data source
Salt Data
Bromide expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2546 external link
Biological Activity:
Tiotropium Bromide(Spiriva, BA 679BR) is a synthetic quaternary ammonium antimuscarinic agent and is a muscarinic receptor antagonist.Although tiotropium Bromide(Spiriva, BA 679BR) does not display selectivity for specific muscarinic receptors, on topical application tiotropium Bromide(Spiriva, BA 679BR) acts mainly on M3 muscarinic receptors located on smooth muscle cells and submucosal glands not to produce smooth muscle contraction and mucus secretion, thus producing a bronchodilatory effect. Tiotropium Bromide(Spiriva, BA 679BR) is a long-acting, 24 hour, anticholinergic bronchodilator used in the management of chronic obstructive pulmonary disease. Tiotropium Bromide(Spiriva, BA 679BR) improves symptoms of chronic obstructive pulmonary disease complicated by chronic heart failure. [1][2]References on Tiotropium Bromide(Spiriva, BA 679BR)[] Circ J, 2006, 70: 1658 – 1660

REFERENCES

REFERENCES

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  • • Kato M et al. Circ J. 2006 Dec; 70(12):1658-60.
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PATENTS

PATENTS

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