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Cevimeline hydrochloride hemihydrate

CAT: 0127-BUP22199-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22199-01Size:2 mg
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CAS Number
153504-70-2
Purity
=95%
Smiles
O.Cl.Cl.CC1OC2(CS1)CN1CCC2CC1.CC1OC2(CS1)CN1CCC2CC1

Chemical Information

Cevimeline Hydrochloride

Cevimeline Hydrochloride is a cholinergic analogue with glandular secretion stimulatory activity. Cevimeline binds to and activates muscarinic receptors, thereby increasing the secretions in exocrine salivary and sweat glands. This cholinergic agonist also increases the tone of smooth muscle in the gastrointestinal and urinary tracts. Cevimeline is being studied as a treatment for dry mouth caused by radiation therapy to the head and neck.

CAS Number153504-70-2
PubChem CID73416227
IUPAC Namebis((2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]);hydrate;dihydrochloride
Molecular FormulaC20H38Cl2N2O3S2
Molecular Weight489.6
Topological Polar Surface Area76.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count29
Formal Charge0
Complexity215
SMILES
C[C@H]1O[C@@]2(CN3CCC2CC3)CS1.C[C@H]1O[C@@]2(CN3CCC2CC3)CS1.O.Cl.Cl
InChI
InChI=1S/2C10H17NOS.2ClH.H2O/c2*1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;;/h2*8-9H,2-7H2,1H3;2*1H;1H2/t2*8-,10-;;;/m00.../s1
InChIKey
ZSTLCHCDLIUXJE-ZGBAEQJLSA-N
Chemical Structure
2D Structure
2D structure of Cevimeline Hydrochloride
CAS: 153504-70-2
CID: 73416227
Formula: C20H38Cl2N2O3S2
MW: 489.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass488.1700908
Monoisotopic Mass488.1700908
Topological Polar Surface Area76.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity215
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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CatalogName
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