3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

Name: 3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SKU: ACM94192184
Rating: 5 (1 reviews)

CAS

94192-18-4

Catalog Number

ACM94192184

Category

Other Products

Molecular Weight

248.234680 [g/mol]

Molecular Formula

C₁₂H₁₂N₂O₄

COA MSDS SDS Spec Sheet

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Specification

Synonyms

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid, ST006945, 94192-18-4, 3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-propionic acid, SMR000132006, AC1LENL6, AC1Q4ATX, Maybridge3_001311, SureCN1567346, MLS000521598, CHEMBL1421066, CTK3I5849, MolPort-001-792-728, HMS1434L13, HMS2542K15, BBL002959, SBB027877, STK239145, AKOS000112010, AG-A-55313

IUPAC Name

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

SMILES

COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O

InChI Key

WRFNXLGYERRRTO-UHFFFAOYSA-N

Boiling Point

463.5ºC at 760 mmHg

Flash Point

234.1ºC

Density

1.293g/cm³

Exact Mass

248.08000

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound with PubChem CID 689155?

The molecular formula is C12H12N2O4.

What are some synonyms for the compound with PubChem CID 689155?

Some synonyms include 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid and 3-(3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)propanoic acid.

What is the molecular weight of the compound with PubChem CID 689155?

The molecular weight is 248.23 g/mol.

What is the InChIKey of the compound with PubChem CID 689155?

The InChIKey is WRFNXLGYERRRTO-UHFFFAOYSA-N.

How many hydrogen bond donor counts are there in the compound with PubChem CID 689155?

There is 1 hydrogen bond donor count.

What is the topological polar surface area of the compound with PubChem CID 689155?

The topological polar surface area is 85.4 Å².

How many rotatable bond counts are there in the compound with PubChem CID 689155?

There are 5 rotatable bond counts.

Is the compound with PubChem CID 689155 canonicalized?

Yes, the compound is canonicalized.

What is the XLogP3-AA value of the compound with PubChem CID 689155?

The XLogP3-AA value is 1.6.

What is the CAS number of the compound with PubChem CID 689155?

The CAS number is 94192-18-4.

Upstream Synthesis Route 1

108-30-5
5373-87-5

94192-18-4

Reference: [1]Miller
[Chemische Berichte, 1889, vol. 22, p. 2794]
[2]Neves Filho, Ricardo A. W.; Srivastava, Rajendra M.
[Molecules, 2006, vol. 11, # 5, p. 318 - 324]
[3]Barbosa, Andrey da S.; Barbosa, Andrey da S.; Maciel, Larissa G.; Soares, Thereza A.; de Alencar-Filho, Edilson B.; dos Anjos, Janaína V.

Upstream Synthesis Route 2

108-30-5
5373-87-5

94192-18-4

Reference: [1]Srivastava; Borges Viana de; Bieber
[Journal of Heterocyclic Chemistry, 1984, vol. 21, # 4, p. 1193 - 1195]

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