ethyl (S)-2-(2-oxopyrrolidin-1-yl)butanoate structure

3D Mol Similar

ethyl (S)-2-(2-oxopyrrolidin-1-yl)butanoate

Iupac Name：sodium;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

CAS No.：129-06-6

Molecular Weight：331.323

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1. Names and Identifiers

1.1 Name: ethyl (S)-2-(2-oxopyrrolidin-1-yl)butanoate
1.2 Synonyms: Butanoic acid, 2-[(4-chloro-1-oxobutyl)amino]-, methyl ester Levetiracetam Impurity 17/ethyl (S)-2-(2-oxopyrrolidin-1-yl)butanoate Levetiracetam Impurity G Levetiracetam impurity G CRS

1.3 CAS No.: 129-06-6

1.4 CID: 54710741

1.5 Molecular Formula: C₁₃H₁₇NO₃S₂ (isomer)

1.6 Inchi: InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1

1.7 InChkey: KYITYFHKDODNCQ-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O.[Na+]

1.9 Isomers Smiles: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O.[Na+]

2. Properties

3.1 Density: 1.13±0.1 g/cm3 (20 °C, 760 mmHg)

3.1 Melting point: approximate 161℃

3.1 Precise Quality: 330.08700

3.1 PSA: 70.34000

3.1 logP: 4.04780

3. Safety and Handling

4.1 Symbol: GHS06, GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R61;R28

4.1 Safety Statements: S53;S36/37/39;S45

4.1 Packing Group: II

4.1 Hazard Class: 6.1(a)

4.1 Hazard Declaration: H300-H360

4.1 RIDADR: UN 1544

4.1 Caution Statement: Missing Phrase - N15.00950417-P201-P280-P308 + P313

4.1 WGK Germany: 1

4.1 RTECS: GN4725000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 1

Acute toxicity - Inhalation, Category 2

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H300 Fatal if swallowed H310 Fatal in contact with skin H330 Fatal if inhaled H372 Causes damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P262 Do not get in eyes, on skin, or on clothing. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P310 Immediately call a POISON CENTER/doctor/\u2026 P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P320 Specific treatment is urgent (see ... on this label). P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
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：331.323g/mol
Molecular Formula：C_₁₃H_₁₇NO_₃S_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：331.09462827
Monoisotopic Mass：331.09462827
Complexity：502
Rotatable Bond Count：4
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：63.6
Heavy Atom Count：24
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2

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