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Propanoic acid, 2-hydroxy-2-methyl-, octyl ester structure
Propanoic acid, 2-hydroxy-2-methyl-, octyl ester structure

Propanoic acid, 2-hydroxy-2-methyl-, octyl ester

Iupac Name:5-fluoro-1-[(2R,4S,
5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.:50-91-9
Molecular Weight:246.192443
1. Names and Identifiers
1.1 Name
Propanoic acid, 2-hydroxy-2-methyl-, octyl ester
1.2 Synonyms

Propanoic acid,2-hydroxy-2-methyl-,octyl ester

1.3 CAS No.
50-91-9
1.4 CID
5790
1.5 Molecular Formula
C13H22F2N2O2 (isomer)
1.6 Inchi
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
1.7 InChkey
ODKNJVUHOIMIIZ-RRKCRQDMSA-N
1.8 Canonical Smiles
C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O
1.9 Isomers Smiles
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
2. Properties
3.1 Melting point
148-153℃
3.1 Refractive index
1.608
3.1 Vapour pressure
7.6X10-13 mm Hg at 25 °C (est)
3.1 Precise Quality
246.06500
3.1 PSA
104.55000
3.1 logP
-1.68360
3.1 pKa
13.13±0.29(Predicted)
3. Safety and Handling
4.1 Symbol
GHS06;
4.1 Signal Word
DANGER
4.1 Risk Statements
R22;R36/37/38;R68
4.1 Safety Statements
S26;S36/37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301
4.1 RIDADR
UN 2811
4.1 WGK Germany
3
4.1 RTECS
YU7525000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:246.192443g/mol
  • Molecular Formula:C13H22F2N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:246.06519962
  • Monoisotopic Mass:246.06519962
  • Complexity:386
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:99.1
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:3
  • 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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