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4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride structure
3D Mol Similar
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride structure

4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride
Iupac Name：iron(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CAS No.：299-29-6
Molecular Weight：446.139
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1. Names and Identifiers
1.1 Name
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride
1.2 CAS No.
299-29-6
1.3 CID
23616740
1.4 Molecular Formula
C37H45NO10 (isomer)
1.5 Inchi
InChI=1S/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
1.6 InChkey
VRIVJOXICYMTAG-IYEMJOQQSA-L
1.7 Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+2]
1.8 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Fe+2]
2. Properties
3.1 Density
1.132±0.06 g/cm3(Predicted)
3.1 Boiling point
425.5±18.0 °C at 760 mmHg
3.1 Precise Quality
464.04600
3.1 PSA
264.13000
3.1 logP
-7.20720
3. Safety and Handling
4.1 Risk Statements
S22-S24/25
4.1 Safety Statements
22-24/25
4.1 RIDADR
50kgs
4.1 WGK Germany
2
4.1 RTECS
LZ5150000
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

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5. Other Information
5.0 Uses
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride serves as a reagent for the preparation of chiral dibenzylpyrazine derivatives for preventing and treating allergy.
6. Computational chemical data
  • Molecular Weight：446.139g/mol
  • Molecular Formula：C37H45NO10
  • Compound Is Canonicalized：True
  • XLogP3-AA：
  • Exact Mass：446.035891
  • Monoisotopic Mass：446.035891
  • Complexity：165
  • Rotatable Bond Count：8
  • Hydrogen Bond Donor Count：10
  • Hydrogen Bond Acceptor Count：14
  • Topological Polar Surface Area：283
  • Heavy Atom Count：27
  • Defined Atom Stereocenter Count：8
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：3
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Directory
1. Names and Identifiers
1.1 Name
1.2 CAS No.
1.3 CID
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2. Properties
3.1 Density
3.1 Boiling point
3.1 Precise Quality
3.1 PSA
3.1 logP
3. Safety and Handling
4.1 Risk Statements
4.1 Safety Statements
4.1 RIDADR
4.1 WGK Germany
4.1 RTECS
4.MSDS
5.NMR Spectrum
6.Other Information
7.Computational chemical data
8.Recommended Suppliers
 
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