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

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
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

5. Computational chemical data
  • Molecular Weight:331.323g/mol
  • Molecular Formula:C13H17NO3S2
  • 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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