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benzyl (2S,3aS,6aS)-1-{(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl}octahydrocyclopenta[b]pyrrole-2-carboxylate (non-preferred name) structure
benzyl (2S,3aS,6aS)-1-{(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl}octahydrocyclopenta[b]pyrrole-2-carboxylate (non-preferred name) structure

benzyl (2S,3aS,6aS)-1-{(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl}octahydrocyclopenta[b]pyrrole-2-carboxylate (non-preferred name)

Iupac Name:2,2-dibromo-2-cyanoacetamide
CAS No.:10222-01-2
Molecular Weight:241.87
1. Names and Identifiers
1.1 Name
benzyl (2S,3aS,6aS)-1-{(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl}octahydrocyclopenta[b]pyrrole-2-carboxylate (non-preferred name)
1.2 Synonyms

1-(2-tert-Butoxycarbonylamino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-caroxylic Acid, Benzyl Ester

1.3 CAS No.
10222-01-2
1.4 CID
25059
1.5 Molecular Formula
C30H44O3SI (isomer)
1.6 Inchi
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
1.7 InChkey
UUIVKBHZENILKB-UHFFFAOYSA-N
1.8 Canonical Smiles
C(#N)C(C(=O)N)(Br)Br
1.9 Isomers Smiles
C(#N)C(C(=O)N)(Br)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
124-126℃
3.2 Vapour
0.107mmHg at 25°C
3.3 Refractive Index
1.624
3.4 Chemical Properties
Brown Oil 1-(2-tert-Butoxycarbonylamino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-caroxylic Acid, Benzyl EsterSupplier
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
S36/37
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H330 Fatal if inhaled

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

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.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P320 Specific treatment is urgent (see ... on this label).

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:241.87g/mol
  • Molecular Formula:C30H44O3SI
  • Compound Is Canonicalized:True
  • Exact Mass:241.851
  • Monoisotopic Mass:239.853
  • Complexity:156
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:66.9A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • 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: AAADcQBDIAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADgBQAAABiAABgAAAAABAAAAY BAEQEAAAAAAAAAAAAAEAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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