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Home> Encyclopedia >   /  Food Additives  /  Other Inorganic Chemicals  /  Nutrition Enhancers  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes
1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate structure
1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate structure

1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate

Iupac Name:[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CAS No.:7695-91-2
Molecular Weight:472.74
1. Names and Identifiers
1.1 Name
1,1-Dimethylethyl (1R,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylate
1.2 Synonyms

1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylic acid, 1,5,6,8-tetrahydro-8-oxo-, 1,1-dimethylethyl ester, (1R,5R)- 1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carboxylic acid, 1,5,6,8-tetrahydro-8-oxo-, 1,1-dimethylethyl ester, (1R-cis)- N-Boc-cytisine

1.3 CAS No.
7695-91-2
1.4 CID
2117
1.5 Molecular Formula
C14H13NO2 (isomer)
1.6 Inchi
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
1.7 InChkey
ZAKOWWREFLAJOT-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
1.9 Isomers Smiles
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
2. Properties
3.1 Melting point
-28°C
3.1 Refractive index
n20/D 1.497
3.1 Precise Quality
472.39200
3.1 PSA
35.53000
3.1 logP
9.05990
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RIDADR
190kgs
4.1 WGK Germany
1
4.1 RTECS
GA8747000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:472.74g/mol
  • Molecular Formula:C14H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:10.8
  • Exact Mass:472.39164552
  • Monoisotopic Mass:472.39164552
  • Complexity:602
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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