chempirical

3-(4-Carboxyphenyl)propionic acid

C10H10O4CAS 38628-51-2194.19 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
logP
1.40Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
38628-51-2
SMILES
C1=CC(=CC=C1CCC(=O)O)C(=O)O
InChIKey
QSPCOYVUYYFWAU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)

Weigh it out

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Work with 3-(4-Carboxyphenyl)propionic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenedipropanoic acid4251-21-273 % similar 4-Carboxybenzeneacetic acid501-89-370 % similar Phloretic acid501-97-361 % similar Phenylpropanoic acid501-52-060 % similar 3-(4-Methylphenyl)propionic acid1505-50-659 % similar 3-(4-Iodophenyl)propionic acid1643-29-459 % similar 3-(4-Bromophenyl)propionic acid1643-30-759 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 Hydroquinone diacetate1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 3-Acetoxy-O-toluic acid168899-58-9

Elsewhere

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