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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：246.192443g/mol
Molecular Formula：C_₁₃H_₂₂F_₂N_₂O_₂
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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