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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Organic Intermediate  /  Antibiotic and antimicrobial agents
4-Deoxy-4-fluoro-D-myo-inositol structure
4-Deoxy-4-fluoro-D-myo-inositol structure

4-Deoxy-4-fluoro-D-myo-inositol

Iupac Name:4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CAS No.:134678-17-4
Molecular Weight:229.26
1. Names and Identifiers
1.1 Name
4-Deoxy-4-fluoro-D-myo-inositol
1.2 CAS No.
134678-17-4
1.3 CID
60825
1.4 Molecular Formula
C16H14O4 (isomer)
1.5 Inchi
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
1.6 InChkey
JTEGQNOMFQHVDC-NKWVEPMBSA-N
1.7 Canonical Smiles
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
1.8 Isomers Smiles
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N
2. Properties
3.1 Density
1.982±0.06 g/cm3(Predicted)
3.1 Melting point
177 °C
3.1 Refractive index
-142 ° (C=1, MeOH)
3.1 Vapour pressure
4.91E-11mmHg at 25°C
3.1 Precise Quality
229.05200
3.1 PSA
115.67000
3.1 logP
-0.01290
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
63-36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H361
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P281
4.1 WGK Germany
3
4.1 RTECS
UW7361333
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

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

5. Other Information
5.0 Uses
4-Deoxy-4-fluoro-D-myo-inositol is a potential inhibitors of signaling pathways mediated by phosphoinositides and their derivatives. Also it is derived from 1,2:4,5-Biscyclohexylidene DL-myo-Inositol (B423250), which is an intermediated in the synthesis of phosphonate derivatives of myo-inositol for use in biochemical studies of inositol-binding proteins.
6. Computational chemical data
  • Molecular Weight:229.26g/mol
  • Molecular Formula:C16H14O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:229.05211239
  • Monoisotopic Mass:229.05211239
  • Complexity:331
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:113
  • Heavy Atom Count:15
  • 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
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