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1-Piperazinecarboxamide,N-[3-[2-[(4-aminobenzoyl)methylamino]phenoxy]propyl]-4-methyl- structure
1-Piperazinecarboxamide,N-[3-[2-[(4-aminobenzoyl)methylamino]phenoxy]propyl]-4-methyl- structure

1-Piperazinecarboxamide,N-[3-[2-[(4-aminobenzoyl)methylamino]phenoxy]propyl]-4-methyl-

Iupac Name:1-oxidoquinolin-1-ium-8-ol
CAS No.:1127-45-3
Molecular Weight:161.16
1. Names and Identifiers
1.1 Name
1-Piperazinecarboxamide,N-[3-[2-[(4-aminobenzoyl)methylamino]phenoxy]propyl]-4-methyl-
1.2 CAS No.
1127-45-3
1.3 CID
14312
1.4 Molecular Formula
C26H25N3O4 (isomer)
1.5 Inchi
InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
1.6 InChkey
FJKUOCCQEBLPNX-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=C(C(=C1)O)[N+](=CC=C2)[O-]
1.8 Isomers Smiles
C1=CC2=C(C(=C1)O)[N+](=CC=C2)[O-]
2. 3D Conformer
3. Properties
3.1 Melting Point
135-140℃
3.2 Vapour
2.12E-06mmHg at 25°C
3.3 Refractive Index
1.627
4. Safety and Handling
4.1 Risk Statements
R50/53
4.2 Safety Statements
S22;S24/25
4.3 Transport
25kgs
5. 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

6. Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C26H25N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:161.048
  • Monoisotopic Mass:161.048
  • Complexity:163
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.7A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAECAAADAzBngQ8xvIYEgCg AzRnRASCgCAxYiAo2CA/bJoKJuLSkZOEcAhkwFHY2AeQwLAOAAABAAACEAAAAAIAAAQgAAAAAAAA AA==
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