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(R)-4-benzyl-3-((S,Z)-2,10-bis((tert-butyldiphenylsilyl)oxy)dec-4-enoyl)oxazolidin-2-one structure
(R)-4-benzyl-3-((S,Z)-2,10-bis((tert-butyldiphenylsilyl)oxy)dec-4-enoyl)oxazolidin-2-one structure

(R)-4-benzyl-3-((S,Z)-2,10-bis((tert-butyldiphenylsilyl)oxy)dec-4-enoyl)oxazolidin-2-one

Iupac Name:1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol
CAS No.:253449-04-6
Molecular Weight:426.152
1. Names and Identifiers
1.1 Name
(R)-4-benzyl-3-((S,Z)-2,10-bis((tert-butyldiphenylsilyl)oxy)dec-4-enoyl)oxazolidin-2-one
1.2 CAS No.
253449-04-6
1.3 CID
2775510
1.4 Molecular Formula
C16H30N4O6S4 (isomer)
1.5 Inchi
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3
1.6 InChkey
XUBJEDZHBUPBKL-UHFFFAOYSA-N
1.7 Canonical Smiles
CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O
1.8 Isomers Smiles
CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O
2. 3D Conformer
3. Properties
3.1 Melting Point
153-155ºC
3.2 Vapour
0.000134mmHg at 25°C
3.3 Refractive Index
1.657
4. Safety and Handling
4.1 Risk Statements
25
4.2 HazardClass
6.1
4.3 Hazard Note
H301; H413
4.4 Transport
UN3259
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:426.152g/mol
  • Molecular Formula:C16H30N4O6S4
  • Compound Is Canonicalized:True
  • Exact Mass:425.977
  • Monoisotopic Mass:423.979
  • Complexity:356
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:28.4A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAAGAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB/AAAHgBACAABrBzhngYywPMMEgCg AyRiRACCgCAhAiQI2CA4ZLgKMOLA0ZGEIAhggADYyhcQgMAOgAAgEAACAAAAAEAgAAQAAAAAAAAA AA==
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