METHYL 5-(BENZYLOXYCARBONYL)-2,4-DIMETHYL-3-PYRROLEPROPIONATE structure

3D Mol Similar

METHYL 5-(BENZYLOXYCARBONYL)-2,4-DIMETHYL-3-PYRROLEPROPIONATE

: Iupac Name：benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate; CAS No.: 20303-31-5; Molecular Weight：315.36; Modify Date.: 2022-11-29 10:44; Introduction:
d) Preparation of the Compound of Formula (3): A 2.5 l Keller round-bottomed flask equipped with a reflux condenser, a thermometer, a dropping funnel and an argon conduit is loaded with a solution of sodium (2.8 g) in methanol (710 ml). At ambient temperature, a solution of compound (4) (111.00 g, 0.28 mol) in THF (430 ml) is added dropwise in 10 min. The mixture is stirred for a further 1 h. The conversion is followed by HPLC. After the addition of acetic acid (7 ml), the volatile products are removed under reduced pressure. The crude viscous product is dissolved in ethanol (490 ml) and water (280 ml) is added. The resulting mixture is stirred for 1 h at 0° C. and the precipitated product is isolated by filtration. The product is washed with ethanol/water (250/250 ml) and dried under reduced pressure, to give the compound (3) (53.31 g, 60percent) in the form of a white solid.
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1. Names and Identifiers

: 1.1 Name; METHYL 5-(BENZYLOXYCARBONYL)-2,4-DIMETHYL-3-PYRROLEPROPIONATE; 1.2 Synonyms; -3,5-dimethyl-1H-pyrrole-2-carboxylate 4-(2-METHOXYCARBONYL-ETHYL)-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID BENZYL ESTER Benzyl 4-(3-methoxy-3-oxopropyl) Benzyl 4-(3-Methoxy-3-oxopropyl)-3,5-diMethyl-1H-pyrrole-2-carboxylate Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrol methyl 5-(benzyloxycarbonyl)dimethyl-3-pyrrolepropionate; View all

1.3 CAS No.: 20303-31-5

1.4 CID: 657433

1.5 Molecular Formula: C18H21NO4 (isomer)

1.6 Inchi: InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3

1.7 InChIkey: KCXNIAMRWFWMOX-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2

1.9 Isomers Smiles: CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2

2. Properties

2.1 Density: 1.175

2.1 Melting point: 98-99 °C(lit.)

2.1 Boiling point: 468.8°C at 760 mmHg

2.1 Refractive index: 1.563

2.1 Flash Point: 237.3°C

2.1 PSA: 68.39000

2.1 logP: 3.09410

2.1 Appearance: Not Available

2.2 pKa: 16.12±0.50(Predicted)

2.3 StorageTemp: Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: S26;S37/S39

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. 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. Synthesis Route

20303-31-5Total: 7 Synthesis Route

2386-37-0 1 Suppliers

20303-31-5 8 Suppliers

Literatures:
Journal of the Chemical Society, , p. 3779,3782
Yield: null

5396-89-4 38 Suppliers

20303-31-5 8 Suppliers

Literatures:
Journal of the Chemical Society, , p. 4254 Org. Synth. Coll. Vol. V. <1973> 1022
Yield: null

99602-66-1

20303-31-5 8 Suppliers

Literatures:
Journal of the Chemical Society, , p. 3779,3782
Yield: null

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6. Precursor and Product

precursor:

884336-84-9

54278-10-3

2386-37-0

13984-53-7

27331-98-2

99602-66-1

5396-89-4

67-56-1

product :

25767-20-8

5522-66-7

18818-25-2

5522-63-4

54474-51-0

5594-29-6

61637-66-9

2624-63-7

7. Computational chemical data

Molecular Weight: 315.36g/mol
Molecular Formula: C₁₈H₂₁NO₄
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 315.14705815
Monoisotopic Mass: 315.14705815
Complexity: 406
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 68.4
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAihngIyiJLJlACoAyTyTASCgCAnACAImSGwTNgKJnLAtbmHMQhk0AHY6QeY2TOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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4-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-