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STL037156 structure
STL037156 structure

STL037156

Iupac Name:(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic
acid
CAS No.: 103213-32-7
Molecular Weight:585.71134
Modify Date.: 2022-04-06 11:42
1. Names and Identifiers
1.1 Name
STL037156
1.2 Synonyms

(1's,2's,3r,3'ar)-2'-(4-bromobenzoyl)-1'-(4-methoxybenzoyl)-5'-methyl-2',3'a-dihydro-1h,1'h-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2-one (1's,2's,3r,3a'r)-2'-[(4-bromophenyl)carbonyl]-1'-[(4-methoxyphenyl)carbonyl]-5'-methyl-1',2'-dihydro-3a'h-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1h)-one AKOS005690645 BG00888372 c35h27brn2o4 MCULE-6711918666 MOLPORT-000-746-913 STOCK7S-02788 ZINC101669576

1.3 CAS No.
103213-32-7
1.4 CID
128239
1.5 Molecular Formula
C18H24N4O2S (isomer)
1.6 Inchi
InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1
1.7 InChkey
KLBPUVPNPAJWHZ-UMSFTDKQSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
1.9 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
2. Properties
3.1 Melting point
172-177℃
3.1 Refractive index
18 ° (C=1, THF)
3.1 Vapour pressure
1.68E-24mmHg at 25°C
3.1 Precise Quality
585.19700
3.1 PSA
100.93000
3.1 logP
8.09450
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 585.71134g/mol
  • Molecular Formula: C18H24N4O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 8
  • Exact Mass: 585.19737964
  • Monoisotopic Mass: 585.19737964
  • Complexity: 841
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 101
  • Heavy Atom Count: 43
  • 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: AAADceB+OABAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGABVAAAHgQQCAAADSjl2AawCILABgiIAiDSGAACAAAgABAIiIGIAIkKICKgETCIYAAk1gE4iAeAwPAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==
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