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Methyl 3-[[5-[(dimethylamino)carbonyl]-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]benzoate structure
Methyl 3-[[5-[(dimethylamino)carbonyl]-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]benzoate structure

Methyl 3-[[5-[(dimethylamino)carbonyl]-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]benzoate

Iupac Name:2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CAS No.:29022-11-5
Molecular Weight:297.31
1. Names and Identifiers
1.1 Name
Methyl 3-[[5-[(dimethylamino)carbonyl]-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]benzoate
1.2 Synonyms

Benzoic acid, 3-[[5-[(dimethylamino)carbonyl]-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]-, methyl ester

1.3 CAS No.
29022-11-5
1.4 CID
93124
1.5 Molecular Formula
C13H13N3O4 (isomer)
1.6 Inchi
InChI=1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)
1.7 InChkey
NDKDFTQNXLHCGO-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(=O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(=O)O
2. Properties
3.1 Melting point
174-178℃
3.1 Refractive index
1.4500 (estimate)
3.1 Vapour pressure
9.69E-13mmHg at 25°C
3.1 Precise Quality
297.10000
3.1 PSA
75.63000
3.1 logP
3.00060
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
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

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:297.31g/mol
  • Molecular Formula:C13H13N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:297.10010796
  • Monoisotopic Mass:297.10010796
  • Complexity:403
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6
  • Heavy Atom Count:22
  • 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:1
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