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Iupac Name:potassium;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-olate
CAS No.:871038-72-1
Molecular Weight:482.514
1. Names and Identifiers
1.1 Name
/
1.2 Synonyms

Ethanone, 1-(2',3',5',6'-tetrahydro-7-hydroxyspiro[1,3-benzodioxole-2,4'-[4H]thiopyran]-4-yl)-

1.3 CAS No.
871038-72-1
1.4 CID
23668479
1.5 Molecular Formula
C13H17CLN2O2 (isomer)
1.6 Inchi
InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1
1.7 InChkey
IFUKBHBISRAZTF-UHFFFAOYSA-M
1.8 Canonical Smiles
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3=CC=C(C=C3)F.[K+]
1.9 Isomers Smiles
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3=CC=C(C=C3)F.[K+]
2. 3D Conformer
3. Properties
3.1 Density
1.24±0.1 g/cm3(Predicted)
3.2 Melting Point
282℃
3.3 Boiling Point
712.4±70.0 °C(Predicted)
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:482.514g/mol
  • Molecular Formula:C13H17CLN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:482.112
  • Monoisotopic Mass:482.112
  • Complexity:843
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:153A^2
  • Heavy Atom Count:33
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7uQAAQAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHwAYAAAADIzBmgwzAIPABECq AidydAKSAAEqIAAbiID4BMgKYCKAmTWfIAhgngCYiUcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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