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CID 146014176 structure
CID 146014176 structure

CID 146014176

Iupac Name:(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrate
CAS No.:6119-70-6
Molecular Weight:782.95
1. Names and Identifiers
1.1 Name
CID 146014176
1.2 Synonyms

2358942-36-4 5-(1H-Pyrrol-3-yl)pyrrolidin-2-one

1.3 CAS No.
6119-70-6
1.4 CID
16211610
1.5 Molecular Formula
C6H8BRCLN2O2 (isomer)
1.6 Inchi
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1
1.7 InChkey
ZHNFLHYOFXQIOW-LPYZJUEESA-N
1.8 Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)O
1.9 Isomers Smiles
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
233-235℃
3.2 Alpha
-245 o (C=2, 0.1M HCL)
4. Safety and Handling
4.1 Risk Statements
R22;R42/43
4.2 Safety Statements
S24;S37;S45
4.3 Transport
UN 2811
5. 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

6. Computational chemical data
  • Molecular Weight:782.95g/mol
  • Molecular Formula:C6H8BRCLN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:782.356
  • Monoisotopic Mass:782.356
  • Complexity:538
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:176A^2
  • Heavy Atom Count:55
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADcfB/vABAAAAAAAAAAAAAAAAAAAAAAAA8eLFiwAAAAACx/gAAHgAACAAADTzhngY+xvMIFoCg AzRnRDCCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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