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Home> Encyclopedia >   /  Immune Function Agents  /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Others  /  Organic Intermediate
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-, ethyl ester, (1R,3S,4R)- structure
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-, ethyl ester, (1R,3S,4R)- structure

Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-, ethyl ester, (1R,3S,4R)-

Iupac Name:1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CAS No.:3056-17-5
Molecular Weight:224.216
1. Names and Identifiers
1.1 Name
Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-, ethyl ester, (1R,3S,4R)-
1.2 Synonyms

ethyl (1R,3S,4R)-4-(tert-butoxycarbonylamino)-3-fluoro-cyclohexanecarboxylate

1.3 CAS No.
3056-17-5
1.4 CID
18283
1.5 Molecular Formula
C6H8O4 (isomer)
1.6 Inchi
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
1.7 InChkey
XNKLLVCARDGLGL-JGVFFNPUSA-N
1.8 Canonical Smiles
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO
1.9 Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO
2. 3D Conformer
3. Properties
3.1 Melting Point
159-160℃
3.2 Boiling Point
671.0±65.0 °C(Predicted)
3.3 Vapour
9.5X10-12 mm Hg at 25 deg C /Estimated/
3.4 Refractive Index
-46 ° (C=0.69, H2O)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H341 Suspected of causing genetic defects

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.

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

6. Computational chemical data
  • Molecular Weight:224.216g/mol
  • Molecular Formula:C6H8O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:224.08
  • Monoisotopic Mass:224.08
  • Complexity:388
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:78.9A^2
  • Heavy Atom Count:16
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYDAAPABgCI AiFWUACAAAAgAAAICAEIAEiBFAAAIQAOUAAIRyILIMIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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