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SCHEMBL810020 structure
SCHEMBL810020 structure

SCHEMBL810020

Iupac Name:(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CAS No.: 32634-66-5
Molecular Weight:386.35
Modify Date.: 2022-03-12 12:03
1. Names and Identifiers
1.1 Name
SCHEMBL810020
1.2 Synonyms

6-[4-(phenylmethoxy)phenoxy]-hexanoic acid, methyl ester

1.3 CAS No.
32634-66-5
1.4 CID
3037000
1.5 Molecular Formula
C6H8N4 (isomer)
1.6 Inchi
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1
1.7 InChkey
CMIBUZBMZCBCAT-HZPDHXFCSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
1.9 Isomers Smiles
CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
2. Properties
3.1 Melting point
169-171 °C(lit.)
3.1 Refractive index
-139 ° (C=1, EtOH)
3.1 Precise Quality
386.10000
3.1 PSA
127.20000
3.1 logP
2.22360
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
22-24/25-36/37-26
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 386.35g/mol
  • Molecular Formula: C6H8N4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 386.10016753
  • Monoisotopic Mass: 386.10016753
  • Complexity: 533
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 127
  • Heavy Atom Count: 28
  • Defined Atom Stereocenter Count: 2
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAICAAAkAAAIiAFACMgJJjaANRyCcQAl4AELqYfLyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • (-)-di-p-toluoyl-l-tartaric acid can be used as a chiral resolving agent for the resolution of the racemic bases to isolate the (-)-enantiomeric forms. The following example is about its application on the synthesis of (3R,4R)-N,4-dimethyl-1-benzyl-3-piperidinamine sesqui(di-p-toluoyl)-L-tartrate [...
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