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Home> Hot Product Listed 5   > 5-(difluoromethyl)pyrimidine-2,4(1H,3H)-dione
2152-44-5 structure

5-(difluoromethyl)pyrimidine-2,4(1H,3H)-dione

Iupac Name:[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CAS No.:2152-44-5
Molecular Weight:476.585
Molecular Formula:C20H28N10O6 (isomer)
Names and Identifiers
Synonyms

2,4(1h,3h)-pyrimidinedione, 5-(difluoromethyl)- 5-(difluoromethyl)-1h-pyrimidine-2,4-dione AC1L5PR3 AC1Q6CH5 AKOS030555516 AR-1G5527 CTK5C5573 DTXSID90291804 NCIOPEN2_000947 nsc78065 nsc-78065 SCHEMBL8537479 ZINC1713949

Inchi
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
InChkey
SNHRLVCMMWUAJD-SUYDQAKGSA-N
Canonical Smiles
CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO
Isomers Smiles
CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C
[C@@]43C)F)O)C)C)C(=O)CO
Properties
Melting Point
183-184 °C
Vapour
7.72E-17mmHg at 25°C
Refractive Index
1.56
Alpha
D +77° (dioxane)
HS Code
29372290
Safety and Handling
Risk Statements
R48
Safety Statements
S22;S24/25
HazardClass
4.3
PackingGroup
I
Transport
UN 2811 6.1/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:476.585g/mol
  • Molecular Formula:C20H28N10O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:476.257
  • Monoisotopic Mass:476.257
  • Complexity:957
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:101A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:8
  • 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: AAADcfB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCI AqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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