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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Cardiovascular Agents  /  Organic Intermediate  /  Organic Intermediates
Acetamide, N-[4-[2-(4-nitrophenyl)ethenyl]-2-thiazolyl]-, (E)- structure
Acetamide, N-[4-[2-(4-nitrophenyl)ethenyl]-2-thiazolyl]-, (E)- structure

Acetamide, N-[4-[2-(4-nitrophenyl)ethenyl]-2-thiazolyl]-, (E)-

Iupac Name:(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CAS No.:134523-00-5
Molecular Weight:1155.34000
1. Names and Identifiers
1.1 Name
Acetamide, N-[4-[2-(4-nitrophenyl)ethenyl]-2-thiazolyl]-, (E)-
1.2 CAS No.
134523-00-5
1.3 CID
60823
1.4 Molecular Formula
C10H11BrOTe (isomer)
1.5 Inchi
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
1.6 InChkey
XUKUURHRXDUEBC-KAYWLYCHSA-N
1.7 Canonical Smiles
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
1.8 Isomers Smiles
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
2. Properties
3.1 Melting Point
176-178°C
3. Safety and Handling
4.1 Risk Statements
R20/21/22; R36/37/38
4.2 Safety Statements
S26-S36/37/39-S45
4.3 HazardClass
8
4.3 Transport
UN 3261 8/PG 2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P263 Avoid contact during pregnancy and while nursing.

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

Response

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

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

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

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:1155.34000g/mol
  • Molecular Formula:C10H11BrOTe
  • Compound Is Canonicalized:True
  • XLogP3-AA:5
  • Exact Mass:558.25300038
  • Monoisotopic Mass:558.25300038
  • Complexity:822
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:112
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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