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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate  /  Cardiovascular Agents
Thiophene, 4-methyl-2,2′-vinylenedi-, (E)- structure
Thiophene, 4-methyl-2,2′-vinylenedi-, (E)- structure

Thiophene, 4-methyl-2,2′-vinylenedi-, (E)-

Iupac Name:[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,
7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CAS No.:79902-63-9
Molecular Weight:418.56622
1. Names and Identifiers
1.1 Name
Thiophene, 4-methyl-2,2′-vinylenedi-, (E)-
1.2 CAS No.
79902-63-9
1.3 CID
54454
1.4 Molecular Formula
C10H11N3O3 (isomer)
1.5 Inchi
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
1.6 InChkey
RYMZZMVNJRMUDD-HGQWONQESA-N
1.7 Canonical Smiles
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
1.8 Isomers Smiles
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
2. Properties
3.1 Melting point
139 °C
3.1 Boiling point
37 °C @ Press: 5 Torr
3.1 Refractive index
1.53
3.1 Vapour pressure
4.23X10-12 mm Hg at 25 deg C (est)
3.1 Precise Quality
418.27200
3.1 PSA
72.83000
3.1 logP
4.58560
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 RIDADR
3077
4.1 WGK Germany
2
4.1 RTECS
EK7798000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

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.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:418.56622g/mol
  • Molecular Formula:C10H11N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:418.27192431
  • Monoisotopic Mass:418.27192431
  • Complexity:706
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:72.8
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:7
  • 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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