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Benzoic acid, 4-nitro-,2-[[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorophenyl]methylene]hydrazide structure
Benzoic acid, 4-nitro-,2-[[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorophenyl]methylene]hydrazide structure

Benzoic acid, 4-nitro-,2-[[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorophenyl]methylene]hydrazide

Iupac Name:(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CAS No.:98319-26-7
Molecular Weight:372.553
1. Names and Identifiers
1.1 Name
Benzoic acid, 4-nitro-,2-[[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorophenyl]methylene]hydrazide
1.2 Synonyms

3-Azaspiro[5.5]undecane, benzoic acid deriv. 60948-35-8 AC1Q1Z3M Benzoicacid, 4-nitro-, [[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorophenyl]methylene]hydrazide(9CI) DTXSID90976422 n'-[4-(3-azaspiro[5.5]undec-3-yl)-2-chlorobenzylidene]-4-nitrobenzohydrazide N-{[4-(3-Azaspiro[5.5]undecan-3-yl)-2-chlorophenyl]methylidene}-4-nitrobenzene-1-carbohydrazonic acid NSC 143736 nsc143736

1.3 CAS No.
98319-26-7
1.4 CID
57363
1.5 Molecular Formula
C7H6N2O7S (isomer)
1.6 Inchi
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
1.7 InChkey
DBEPLOCGEIEOCV-WSBQPABSSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
2. 3D Conformer
3. Properties
3.1 Density
0.91
3.2 Melting Point
253 °C
3.3 Boiling Point
228.4°Cat760mmHg
3.4 Refractive Index
1.524
4. Safety and Handling
4.1 Risk Statements
R22;R60;R61
4.2 Safety Statements
S36/37/39;S45;S53
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:372.553g/mol
  • Molecular Formula:C7H6N2O7S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:372.278
  • Monoisotopic Mass:372.278
  • Complexity:678
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:7
  • 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: AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAQAAAAD6jBgAQCAALAAACI ACFSEACAAAAgAAAICIEIAEgAABIAgAAEAAAAlgCIAYMYiMCPgAAAAAAAAACQAASAACQAAQAACAAA AA==
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