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Home> Hot Product Listed A   > AKOS005039266
109425-51-6 structure

AKOS005039266

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoic acid
CAS No.:109425-51-6
Molecular Weight:619.70800
Molecular Formula:C14H17N3O5S (isomer)
Names and Identifiers
Synonyms

5-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine F3411-8388 MOLPORT-010-697-044 n-(2-ethoxyphenyl)-2-(2-ethyl-6-(4-fluorobenzyl)-5,7-dioxo-6,7-dihydro-2h-pyrazolo[4,3-d]pyrimidin-4(5h)-yl)acetamide ZINC21713684

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)24-31-25-41-27-43(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
InChkey
LCDUPKDPUSBXAY-QNGWXLTQSA-N
Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)[O-])NC(=
O)OCC5C6=CC=CC=C6C7=CC=CC=C57
Properties
Melting Point
150-155°C(lit.)
Vapour
7.59E-28mmHg at 25°C
Refractive Index
97 ° (C=5, CHCl3)
Alpha
+86.0 °(D/25)(c=5%inCHCl3)
HS Code
2933 29 90
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 109425-51-6 EC: AKOS005039266 ·ECHA C&L Inventory for CAS: CAS: 109425-51-6 EC: AKOS005039266
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

Computational chemical data
  • Molecular Weight:619.70800g/mol
  • Molecular Formula:C14H17N3O5S
  • Compound Is Canonicalized:True
  • Exact Mass:619.247
  • Monoisotopic Mass:619.247
  • Complexity:967
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:93.4A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfB/OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMGDAAAAAGAB1AAAHgAQCAAADajhngY9mJfMFgCo AzT3fACCgC0xEqAJ2IG4dImKaDLA2TGcYAhs1gPYyCe80fIOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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