Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Feed Additive Products  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Other Chemicals  /  Pharmaceuticals and Biochemicals
2H-1,4-Benzoxazin-3(4H)-one,6-[[2-[(3-chloro-4-methoxy-5-methylphenyl)amino]-5-fluoro-4-pyrimidinyl]amino]-2,2-dimethyl- structure
2H-1,4-Benzoxazin-3(4H)-one,6-[[2-[(3-chloro-4-methoxy-5-methylphenyl)amino]-5-fluoro-4-pyrimidinyl]amino]-2,2-dimethyl- structure

2H-1,4-Benzoxazin-3(4H)-one,6-[[2-[(3-chloro-4-methoxy-5-methylphenyl)amino]-5-fluoro-4-pyrimidinyl]amino]-2,2-dimethyl-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoic acid
CAS No.:109425-51-6
Molecular Weight:619.70800
1. Names and Identifiers
1.1 Name
2H-1,4-Benzoxazin-3(4H)-one,6-[[2-[(3-chloro-4-methoxy-5-methylphenyl)amino]-5-fluoro-4-pyrimidinyl]amino]-2,2-dimethyl-
1.2 CAS No.
109425-51-6
1.3 CID
11422193
1.4 Molecular Formula
C33H18Cu2N7Na3O16S4 (isomer)
1.5 Inchi
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
1.6 InChkey
XXMYDXUIZKNHDT-QNGWXLTQSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
1.8 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
2. Properties
3.1 Melting point
150-155°C(lit.)
3.1 Boiling point
437.9°C at 760 mmHg
3.1 Refractive index
97 ° (C=5, CHCl3)
3.1 Flash Point
°C
3.1 Vapour pressure
7.59E-28mmHg at 25°C
3.1 Precise Quality
619.24700
3.1 PSA
93.45000
3.1 logP
7.64860
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:619.70800g/mol
  • Molecular Formula:C33H18Cu2N7Na3O16S4
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.5
  • Exact Mass:619.24710654
  • Monoisotopic Mass:619.24710654
  • Complexity:967
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:93.4
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:1
  • 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. Recommended Suppliers
Global196SuppliersView all >>
  • Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
  • Tel:86-311-66561638
  • Email:xing@yan-xi.com
N-Fmoc-N'-trityl-L-histidineCAS NO.: 109425-51-6
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 50 USD/kilogram
  • Time: 2022/05/24
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply N-Fmoc-N'-Trityl-L-Histidine
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2022/02/09
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Fmoc-L-His(Trt)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 3 USD/kilogram
  • Time: 2022/04/28
Inquire
  • Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
  • Tel:+86-571-82512721
  • Email:sales@zeerrui.com
Fmoc-His(Trt)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/24
Inquire
  • Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
  • Tel:86-25-83697070
  • Email:sales@chemlin.com.cn
N-Fmoc-N'-trityl-L-histidine
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/13
Inquire