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Home> Encyclopedia >   /  Central Nervous System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
1-(thiomorpholinyl)-3,5-bis(dimethylamino)-s-triazine structure
1-(thiomorpholinyl)-3,5-bis(dimethylamino)-s-triazine structure

1-(thiomorpholinyl)-3,5-bis(dimethylamino)-s-triazine

Iupac Name:2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CAS No.:120011-70-3
Molecular Weight:415.95300
1. Names and Identifiers
1.1 Name
1-(thiomorpholinyl)-3,5-bis(dimethylamino)-s-triazine
1.2 CAS No.
120011-70-3
1.3 CID
5741
1.4 Molecular Formula
C9H10 (isomer)
1.5 Inchi
InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H
1.6 InChkey
XWAIAVWHZJNZQQ-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl
1.8 Isomers Smiles
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl
2. Properties
3.1 Melting point
220-222ºC
3.1 Vapour pressure
3.11E-11mmHg at 25°C
3.1 Precise Quality
415.19100
3.1 PSA
38.77000
3.1 logP
5.10100
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 RIDADR
UN 2811
4.1 WGK Germany
1
4.1 RTECS
NK8927885
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:415.95300g/mol
  • Molecular Formula:C9H10
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:415.1914215
  • Monoisotopic Mass:415.1914215
  • Complexity:510
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:38.8
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
6. Question & Answer
  • Donepezil hydrochloride is a reversible inhibitor of the enzyme acetylcholinesterase, known chemically as (±)-2, 3-dihydro-5, 6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one hydrochloride[1]. Donepezil hydrochloride is commonly referred to in the pharmacological literat...
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