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Home> Encyclopedia >   /  Forest chemicals  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Herbal Extract
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
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

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-

CAS No.:1401-55-4
Molecular Weight:1701.2
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-
1.2 CAS No.
1401-55-4
1.3 CID
16129778
1.4 Molecular Formula
C25H17BO3 (isomer)
1.5 Inchi
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
1.6 InChkey
LRBQNJMCXXYXIU-PPKXGCFTSA-N
1.7 Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
1.8 Isomers Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
2. Properties
3.1 Density
1.171±0.06 g/cm3(Predicted)
3.1 Melting point
218 °C(lit.)
3.1 Boiling point
259.7±40.0 °C at 760 mmHg
3.1 Refractive index
1.7040 (estimate)
3.1 Precise Quality
1700.17000
3.1 PSA
777.98000
3.1 logP
4.83810
3. Safety and Handling
4.1 Risk Statements
40-62-63-68-36/37/38-52/53
4.1 Safety Statements
24/25-36-26-36/37/39-22-61
4.1 Hazard Declaration
H412
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P273
4.1 WGK Germany
2
4.1 RTECS
WW5075000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:1701.2g/mol
  • Molecular Formula:C25H17BO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.2
  • Exact Mass:1700.1729741
  • Monoisotopic Mass:1700.1729741
  • Complexity:3570
  • Rotatable Bond Count:31
  • Hydrogen Bond Donor Count:25
  • Hydrogen Bond Acceptor Count:46
  • Topological Polar Surface Area:778
  • Heavy Atom Count:122
  • Defined Atom Stereocenter Count:5
  • 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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