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

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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

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6. Computational chemical data

Molecular Weight：372.553g/mol
Molecular Formula：C_₇H_₆N_₂O_₇S
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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