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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Central Nervous System Agents
Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine structure
Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine structure

Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine

Iupac Name:2-(2-oxopyrrolidin-1-yl)acetamide
CAS No.:7491-74-9
Molecular Weight:142.158
1. Names and Identifiers
1.1 Name
Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine
1.2 Synonyms

1H-1,4-Diazepine, hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-

1.3 CAS No.
7491-74-9
1.4 CID
4843
1.5 Molecular Formula
C22H22O2 (isomer)
1.6 Inchi
InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)
1.7 InChkey
GMZVRMREEHBGGF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)N(C1)CC(=O)N
1.9 Isomers Smiles
C1CC(=O)N(C1)CC(=O)N
2. Properties
3.1 Melting point
151-152 °C
3.1 Refractive index
1.523
3.1 Precise Quality
142.07400
3.1 PSA
63.40000
3.1 logP
-0.26770
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
UX9660500
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. Computational chemical data
  • Molecular Weight:142.158g/mol
  • Molecular Formula:C22H22O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.3
  • Exact Mass:142.074227566
  • Monoisotopic Mass:142.074227566
  • Complexity:167
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:63.4
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • 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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