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Home> Encyclopedia >   /  Cyanide & Cyanate  /  Heterocyclic compounds  /  Amine  /  Organic Intermediate  /  Pharmaceutical Intermediates
2-[4-(6-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethanol (2E)-but-2-enedioate (salt) structure
2-[4-(6-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethanol (2E)-but-2-enedioate (salt) structure

2-[4-(6-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethanol (2E)-but-2-enedioate (salt)

Iupac Name:1,3,5-triazine-2,4,6-triamine
CAS No.:108-78-1
Molecular Weight:126.11994
1. Names and Identifiers
1.1 Name
2-[4-(6-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethanol (2E)-but-2-enedioate (salt)
1.2 Synonyms

1-Piperazineethanol, 4-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate 4-(10,11-Dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol maleate 73129-41-6 VUFB-12490

1.3 CAS No.
108-78-1
1.4 CID
7955
1.5 Molecular Formula
C17H34O7 (isomer)
1.6 Inchi
InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
1.7 InChkey
JDSHMPZPIAZGSV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1(=NC(=NC(=N1)N)N)N
1.9 Isomers Smiles
C1(=NC(=NC(=N1)N)N)N
2. Properties
2.1 Melting Point
354℃
2.2 Boiling Point
420.5°C at 760 mmHg
2.3 Vapour
0.001mmHg at 25°C
2.4 Refractive Index
1.922
2.5 Flash Point
253.6°C
3. Safety and Handling
3.1 Risk Statements
R20/21;R44
3.2 Safety Statements
S36/37
3.3 PackingGroup
III
3.4 Transport
3263
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:126.11994g/mol
  • Molecular Formula:C17H34O7
  • XLogP3-AA:_1.4
  • Exact Mass:126.065394
  • Monoisotopic Mass:126.065394
  • Complexity:63.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:117
  • Heavy Atom Count:9
  • 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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