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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Hormones and synthetic substitutes  /  Other Inorganic Chemicals
5-(4-Fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic Acid structure
5-(4-Fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic Acid structure

5-(4-Fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic Acid

Iupac Name:2-chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CAS No.:1182367-47-0
Molecular Weight:393.831
1. Names and Identifiers
1.1 Name
5-(4-Fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic Acid
1.2 Synonyms

1H-Pyrrole-2-carboxylic acid, 5-(4-fluorophenyl)-1-methyl-

1.3 CAS No.
1182367-47-0
1.4 CID
44200882
1.5 Molecular Formula
C10H15N3O3 (isomer)
1.6 Inchi
InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
1.7 InChkey
XMBUPPIEVAFYHO-KPZWWZAWSA-N
1.8 Canonical Smiles
CC1=C(C=CC(=C1Cl)C#N)NC(C2=NN=C(O2)C3=CC=C(C=C3)C#N)C(C)O
1.9 Isomers Smiles
CC1=C(C=CC(=C1Cl)C#N)N[C@@H](C2=NN=C(O2)C3=CC=C(C=C3)C#N)[C@H](C)O
2. Properties
3.1 Density
1.391±0.06 g/cm3(Predicted)
3.1 Boiling point
566.3±50.0 °C(Predicted)
3.1 Refractive index
1.652
3.1 Precise Quality
393.099243
3.1 PSA
118.76000
3.1 logP
3.02
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Uses
5-(4-Fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic Acid is synthesized from Pyrrole-2-carboxylic Acid (P997890) which is a reagent used in the synthesis of potent small molecule inhibitors of severe acute respiratory syndrome (SARS).
5. Computational chemical data
  • Molecular Weight:393.831g/mol
  • Molecular Formula:C10H15N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:393.0992525
  • Monoisotopic Mass:393.0992525
  • Complexity:623
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:119
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:2
  • 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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