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Bicyclo[3.1.1]heptanol,2,6,6-trimethyl- structure
Bicyclo[3.1.1]heptanol,2,6,6-trimethyl- structure

Bicyclo[3.1.1]heptanol,2,6,6-trimethyl-

Iupac Name:sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CAS No.:287714-41-4
Molecular Weight:506.539
1. Names and Identifiers
1.1 Name
Bicyclo[3.1.1]heptanol,2,6,6-trimethyl-
1.2 Synonyms

2,7,7-trimethylbicyclo[3.1.1]heptan-6-ol 4,6,6-trimethylbicyclo[3.1.1]heptan-7-ol 98510-89-5 AC1L3DD2 AC1Q7AWJ AR-1D5166 bicyclo(3.1.1)heptanol, 2,6,6-trimethyl- bicyclo[3.1.1]heptanol, 2,6,6-trimethyl- CTK8D6391 OR040916 OR382305

1.3 CAS No.
287714-41-4
1.4 CID
45359102
1.5 Molecular Formula
C27H22LI2N6O9S2 (isomer)
1.6 Inchi
InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1/i3D3;
1.7 InChkey
RGEBGDYYHAFODH-SYRJKFITSA-M
1.8 Canonical Smiles
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Na+]
1.9 Isomers Smiles
[2H]C([2H])([2H])N(C1=NC(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)S(=O)(=O)C.[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
210-218°C
3.2 Boiling Point
571.4°C at 760 mmHg
3.3 Vapour
2.38E-23mmHg at 25°C
3.4 Refractive Index
1.597
3.5 Flash Point
151.6°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

P273 Avoid release to the environment.

Response

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

5. Computational chemical data
  • Molecular Weight:506.539g/mol
  • Molecular Formula:C27H22LI2N6O9S2
  • Compound Is Canonicalized:True
  • Exact Mass:506.169
  • Monoisotopic Mass:506.169
  • Complexity:773
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:152A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OSBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwQASAAADRyhng6zmJYIEgKo AyTybHCCgCkhAKAJmCE4RJiIPLbA2dGEdAhtoAJI2CeY7MROAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Question & Answer
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