Product Name

  • Name

    Cevimelinehydrochloride

  • EINECS
  • CAS No. 153504-70-2
  • Article Data3
  • CAS DataBase
  • Density 1.19g/cm3
  • Solubility
  • Melting Point
  • Formula 2(C10H17NOS).2(HCl).H2O
  • Boiling Point 308.5°C at 760 mmHg
  • Molecular Weight 235.778
  • Flash Point 140.4°C
  • Transport Information
  • Appearance
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 153504-70-2 (Cevimelinehydrochloride)
  • Hazard Symbols T
  • Synonyms Spiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane],2'-methyl-, hydrochloride, hydrate (2:1), cis-;Cevimeline hydrochloridehemihydrate;
  • PSA 84.77000
  • LogP 4.53590

Synthetic route

2’-methylspiro{1-azabicyclo [2.2.2]octane-3,5'[1,3]oxathiolane}

2’-methylspiro{1-azabicyclo [2.2.2]octane-3,5'[1,3]oxathiolane}

cevimeline hydrochloride
153504-70-2

cevimeline hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In 1,4-dioxane; diethyl ether; water

Cevimeline hydrochloride hemihydrate Specification

This chemical is called Cevimeline hydrochloride hemihydrate, and its systematic name is (2R,2'R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane] hydrochloride hydrate (2:2:1). With the molecular formula of 2(C10H17NOS).2(HCl).H2O, its molecular weight is 489.56. The CAS registry number of this chemical is 153504-70-2.

Other characteristics of the Cevimeline hydrochloride hemihydrate can be summarised as followings: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.82; (4)ACD/LogD (pH 7.4): -0.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.77 Å2; (13)Flash Point: 140.4 °C; (14)Enthalpy of Vaporization: 54.92 kJ/mol; (15)Boiling Point: 308.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000676 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Cl.Cl.O1[C@H](SC[C@@]12CN3CCC2CC3)C.O.O1[C@H](SC[C@]13C2CCN(CC2)C3)C
2.InChI: InChI=1/2C10H17NOS.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-;;;/m11.../s1 3.InChIKey: ZSTLCHCDLIUXJE-GMLJRNIPBF

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