3D Mol Similar

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

Request For Quotation

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

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5. Computational chemical data

Molecular Weight: 585.71134g/mol
Molecular Formula: C_₁₈H_₂₄N_₄O_₂S
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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