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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:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
CAS No.:484-12-8
Molecular Weight:244.28574
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.
484-12-8
1.4 CID
10228
1.5 Molecular Formula
C13H13N3O4 (isomer)
1.6 Inchi
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
1.7 InChkey
MBRLOUHOWLUMFF-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
1.9 Isomers Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
2. Properties
3.1 Melting point
83-84 oC
3.1 Refractive index
1.556
3.1 Vapour pressure
1.67E-06mmHg at 25°C
3.1 Precise Quality
244.11000
3.1 PSA
39.44000
3.1 logP
3.31030
3. Safety and Handling
4.1 Risk Statements
S26-S36/37-S36/37/39
4.1 Safety Statements
R36/37/38:Irritating to eyes, respiratory system and skin . R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
GN7700000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:244.28574g/mol
  • Molecular Formula:C13H13N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:244.109944368
  • Monoisotopic Mass:244.109944368
  • Complexity:366
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:18
  • 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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