2,4(1H,3H)-Pyrimidinedione, 3-[(2R)-2-[[(2R)-2-amino-2-phenylethyl]amino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl- structure

3D Mol Similar

2,4(1H,3H)-Pyrimidinedione, 3-[(2R)-2-[[(2R)-2-amino-2-phenylethyl]amino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

Iupac Name：[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

CAS No.：96829-58-2

Molecular Weight：495.745

Request For Quotation

1. Names and Identifiers

1.1 Name: 2,4(1H,3H)-Pyrimidinedione, 3-[(2R)-2-[[(2R)-2-amino-2-phenylethyl]amino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

2. Properties

3.1 Density: 1.171±0.06 g/cm3(Predicted)

3.1 Melting point: <50oC

3.1 Boiling point: 259.7±40.0 °C at 760 mmHg

3.1 Refractive index: 1.469

3.1 Vapour pressure: 9.77X10-14 mm Hg at 25 deg C (est)

3.1 Precise Quality: 495.39200

3.1 PSA: 81.70000

3.1 logP: 7.90870

3. Safety and Handling

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: OH3167600

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：495.745g/mol
Molecular Formula：C_₂₅H_₁₇BO_₃
Compound Is Canonicalized：True
XLogP3-AA：10
Exact Mass：495.39237379
Monoisotopic Mass：495.39237379
Complexity：579
Rotatable Bond Count：23
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：81.7
Heavy Atom Count：35
Defined Atom Stereocenter Count：4
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

6. Question & Answer

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