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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Organic Intermediates  /  Flavor & Fragrance Intermediates
WS 12 structure
WS 12 structure

WS 12

Iupac Name:(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CAS No.:68489-09-8
Molecular Weight:289.416
1. Names and Identifiers
1.1 Name
WS 12
1.2 Synonyms

(1R,2S,5R)-2-Isopropyl-N-(4-methoxyphenyl)-5-methylcyclohexane-1-carboxamide (1R,2S,5R)-N-(4-METHOXYPHENYL)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANECARBOXAMIDE (2S,5R)-2-Isopropyl-N-(4-methoxyphenyl)-5-methylcyclohexanecarboximide [1R,2S,5R]-N-(4-Methoxyphenyl)-p-menthanecarboxamide Cooling agent WS12 Cyclohexanecarboxamide, N-(4-Methoxyphenyl)-5-methyl-2-(1-methylethyl)- CyclohexanecarboxaMide, N-(4-Methoxyphenyl)-5-Methyl-2-(1-Methylethyl)-, (1R,2S,5R)- Cyclohexanecarboxamide, N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, [1R-(1α,2β,5α)]- FEMA 4681

1.3 CAS No.
68489-09-8
1.4 CID
11266244
1.5 Molecular Formula
C18H27NO2 (isomer)
1.6 Inchi
InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
1.7 InChkey
HNSGVPAAXJJOPQ-XOKHGSTOSA-N
1.8 Canonical Smiles
CC1CCC(C(C1)C(=O)NC2=CC=C(C=C2)OC)C(C)C
1.9 Isomers Smiles
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)OC)C(C)C
2. Properties
3.1 Density
1.029±0.06 g/cm3(Predicted)
3.1 Boiling point
447.8±28.0 °C(Predicted)
3.1 Precise Quality
289.20400
3.1 PSA
38.33000
3.1 logP
4.41510
3.1 Solubility
DMSO: >20mg/mL
3.2 Color/Form
white to off-white
3.3 pKa
14.18±0.70(Predicted)
3.4 Water Solubility
Insoluble in water; sparingly soluble in avocado oil
3. Safety and Handling
4.1 Hazard Codes
N
4.1 Risk Statements
50
4.1 Safety Statements
53-61
4.1 RIDADR
UN 3077 9 / PGIII
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Biological Activity
Potent TRPM8 agonist that acts as a cooling agent (EC 50 = 193 nM).
6. Computational chemical data
  • Molecular Weight:289.416g/mol
  • Molecular Formula:C18H27NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:289.204179104
  • Monoisotopic Mass:289.204179104
  • Complexity:334
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.3
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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