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2-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidine hydrochloride structure
2-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidine hydrochloride structure

2-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidine hydrochloride

Iupac Name:tricalcium;2-hydroxypropane-1,2,3-tricarboxylate
CAS No.:813-94-5
Molecular Weight:498.432
1. Names and Identifiers
1.1 Name
2-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidine hydrochloride
1.2 CAS No.
813-94-5
1.3 CID
13136
1.4 Molecular Formula
C13H22N4O (isomer)
1.5 Inchi
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
1.6 InChkey
FNAQSUUGMSOBHW-UHFFFAOYSA-H
1.7 Canonical Smiles
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
1.8 Isomers Smiles
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
2. 3D Conformer
3. Properties
3.1 Density
1.53±0.1 g/cm3(Predicted)
3.2 Melting Point
120 °C (loses water)
4. 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

5. Computational chemical data
  • Molecular Weight:498.432g/mol
  • Molecular Formula:C13H22N4O
  • Compound Is Canonicalized:True
  • Exact Mass:497.895
  • Monoisotopic Mass:497.895
  • Complexity:211
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:281A^2
  • Heavy Atom Count:29
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADccBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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