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3H-1,5-Benzodiazepine, 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene- structure
3H-1,5-Benzodiazepine, 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene- structure

3H-1,5-Benzodiazepine, 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene-

Iupac Name:3-methylbutyl hexanoate
CAS No.:2198-61-0
Molecular Weight:186.295
1. Names and Identifiers
1.1 Name
3H-1,5-Benzodiazepine, 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene-
1.2 Synonyms

2,4-bis(4-methyl-1-piperazinyl)-3-propylidene-3H-[1,5]benzodiazepine 2,4-BIS(4-METHYLPIPERAZIN-1-YL)-3-PROPYLIDENE-1,5-BENZODIAZEPINE 733811-11-5 BEN610 CTK2H1374 DTXSID70437344 ZINC100223934

1.3 CAS No.
2198-61-0
1.4 CID
16617
1.5 Molecular Formula
C19H22O4 (isomer)
1.6 Inchi
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
1.7 InChkey
XVSZRAWFCDHCBP-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCC(=O)OCCC(C)C
1.9 Isomers Smiles
CCCCCC(=O)OCCC(C)C
2. Properties
3.1 Melting Point
250 - 251
3.2 Vapour
0.0861mmHg at 25°C
3.3 Refractive Index
1.42
3. Safety and Handling
4.1 PackingGroup
III
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:186.295g/mol
  • Molecular Formula:C19H22O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:186.161979940
  • Monoisotopic Mass:186.161979940
  • Complexity:130
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:13
  • 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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