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F3222-4665 structure
F3222-4665 structure

F3222-4665

Iupac Name:prop-2-enoic acid
CAS No.:9003-04-7
Molecular Weight:94.04
1. Names and Identifiers
1.1 Name
F3222-4665
1.2 Synonyms

3-((2-((3,4-dimethylphenyl)amino)-2-oxoethyl)thio)-n-(4-methylbenzyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide AKOS005042624 MCULE-6071646284 MOLPORT-009-699-907 n-(2,5-diethoxyphenyl)-1-thieno[3,2-c]pyridin-4-ylpiperidine-3-carboxamide VU0515156-1 ZINC33284620

1.3 CAS No.
9003-04-7
1.4 CID
4068533
1.5 Molecular Formula
C24H24N4O2 (isomer)
1.6 Inchi
InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1
1.7 InChkey
NNMHYFLPFNGQFZ-UHFFFAOYSA-M
1.8 Canonical Smiles
C=CC(=O)[O-].[Na+]
1.9 Isomers Smiles
C=CC(=O)[O-].[Na+]
2. Properties
3.1 Melting point
12.5 deg C
3.1 Refractive index
n20/D 1.43
3.1 Vapour pressure
4 mm Hg ( 20 °C)
3.1 Precise Quality
94.003075
3.1 PSA
40.13000
3.1 logP
-1.07770
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
36/37/38-36
4.1 Safety Statements
26-36
4.1 Packing Group
II
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 3265 8/PG 3
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
WD6826000
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:94.04g/mol
  • Molecular Formula:C24H24N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:94.00307362
  • Monoisotopic Mass:94.00307362
  • Complexity:59.8
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1
  • Heavy Atom Count:6
  • 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:2
6. Question & Answer
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