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Home> Encyclopedia > Hot Product Listed 5   > 5-((1-(5-Ethyl-5-hydroxy-1-methyl-3-heptenyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-me...
51997-51-4 structure

5-((1-(5-Ethyl-5-hydroxy-1-methyl-3-heptenyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-1,3-cyclohexanediol (1R-(1alpha(1R*,3E),3abeta,4E(1R*,3S*,5Z),7aalpha))-

Iupac Name:4-(oxiran-2-ylmethoxy)-9H-carbazole
CAS No.:51997-51-4
Molecular Weight:239.274
Molecular Formula:C16H12N2O2 (isomer)
Names and Identifiers
Synonyms

(1R,3S,5E)-5-[(2E)-2-[(3aR,7aS)-1-[(E)-8-hydroxy-8-methyl-non-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 1,25-(OH)2-22-Dehydro-dihomo-vitamin D3 1,3-Cyclohexanediol, 5-((1-(5-ethyl-5-hydroxy-1-methyl-3-heptenyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1R-(1alpha(1R*,3E),3abeta,4E(1R*,3S*,5Z),7aalpha))- 22-Dehydro-1,25-dihydroxy-24-dihomovitamin D3 Dhbh-calcitriol

Inchi
InChI=1S/C15H13NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h1-7,10,16H,8-9H2
InChkey
SVWKIGRDISDRLO-UHFFFAOYSA-N
Canonical Smiles
C1C(O1)COC2=CC=CC3=C2C4=CC=CC=C4N3
Properties
Melting Point
130-132℃
Boiling Point
864.4°Cat760mmHg
Refractive Index
1.729
Flash Point
199.4°C
HS Code
2942000000
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

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

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

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

P201 Obtain special instructions before use.

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

Response

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

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

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

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:239.274g/mol
  • Molecular Formula:C16H12N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:239.095
  • Monoisotopic Mass:239.095
  • Complexity:309
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.6A^2
  • Heavy Atom Count:18
  • 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: AAADccByMAAAAAAAAAAAAAAAEgAAAWAAAAAwYAAAAAAAAFgB/AAAHgAQAAAADByhngIwxvLJlACg AyRiRACCiCAhIiAImSA2bJgNJuLEsZuGOCjn0BnK6Aew0OMOgAAAAgAKAAAAAAAEABQAAAAAAAAA AA==
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