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Home> Hot Product Listed B   > BAS 00127794
34580-14-8 structure

BAS 00127794

Iupac Name:(E)-but-2-enedioic acid;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one
CAS No.:34580-14-8
Molecular Weight:425.499
Molecular Formula:C22H21N3O4S2 (isomer)
Names and Identifiers
Synonyms

[3-[(4-nitrobenzoyl)amino]phenyl] 4-nitrobenzoate 3-((4-nitrobenzoyl)amino)phenyl 4-nitrobenzoate 3-(4-nitrobenzamido)phenyl 4-nitrobenzoate 3-[(4-nitrobenzoyl)amino]phenyl 4-nitrobenzoate 3-[(4-nitrophenyl)carbonylamino]phenyl 4-nitrobenzoate 4-nitro-benzoic acid 3-(4-nitro-benzoylamino)-phenyl ester AC1LW5AR AK240875 AKOS000734700 CHEMBL602634 gnf-pf-4881 IBS-L0204344 MOLPORT-001-915-741 OPREA1_454379 OPREA1_685539 ST50217633 ZINC2052728

Inchi
InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChkey
YNQQEYBLVYAWNX-WLHGVMLRSA-N
Canonical Smiles
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O
Isomers Smiles
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)O)\C(=O)O
Properties
Melting Point
191--195℃
Safety and Handling
Risk Statements
R22
Safety Statements
S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 34580-14-8 EC: BAS 00127794 ·ECHA C&L Inventory for CAS: CAS: 34580-14-8 EC: BAS 00127794
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

Computational chemical data
  • Molecular Weight:425.499g/mol
  • Molecular Formula:C22H21N3O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:425.13
  • Monoisotopic Mass:425.13
  • Complexity:595
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:123A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA8QAAABgAAAACRwAAAHgQACAAADATF2ASyCYMAAgiM AqDSCAADAIAkCBBIiBkIAMgIJDKglRCEMQAggAComYcYiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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