CAS 2815-95-4|3-(2H-1,3-benzodioxol-5-yl)propanoic acid|3-(2H-1,3-benzodioxol-5-yl)propanoic acid|3-(3,4-Methylenedioxyphenyl)propionic acid|3,4-Methylenedioxydihydrocinnamic acid|1,3-苯并二噁茂-5-丙...

General Information

Structure

Molecular Formula

C₁₀H₁₀O₄

Molecular Mass

194.184

Exact Mass

194.0579088

Charge

InChI

InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)

InChIKey

UIYJGLLTSVRSBM-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1ccc2c(c1)OCO2

Isomeric Smiles

C(=O)(CCc1cc2c(cc1)OCO2)O

Calculated Properties

JChem

Acid pKa

3.7346468

H Acceptors

H Donor

LogD (pH = 5.5)

-0.086536005

LogD (pH = 7.4)

-1.6123849

Log P

1.6787963

Molar Refractivity

47.7335

Polarizability

18.882221

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-(2H-1,3-benzodioxol-5-yl)propanoic acid

IUPAC Traditional name

3-(2H-1,3-benzodioxol-5-yl)propanoic acid

Synonyms

3-(3,4-Methylenedioxyphenyl)propionic acid3,4-Methylenedioxydihydrocinnamic acid1,3-苯并二噁茂-5-丙酸3-(3,4-Methylenedioxyphenyl)propionic acid3-(亚甲基二氧基)氢化肉桂酸3-(1,3-benzodioxol-5-yl)propanoic acid3,4-亚甲基二氧基二氢肉桂酸3,4-(methylenedioxy)hydrocinnamic acid3-(3,4-亚甲二氧基苯基)丙酸1,3-Benzodioxole-5-propanoic acid1,3-Benzodioxole-5-propanoic Acid3-(3,4-Methylenedioxyphenyl)propionic Acid1,3-Benzodioxole-5-propionic Acid3-(Benzodioxol-5-yl)propionic Acid3-(1,3-Benzodioxyl-5-yl)propionic acid3,4-(Methylenedioxy)-hydrocinnamic Acid3-(Benzo[d][1,3]dioxol-5-yl)propanoic AcidNSC 555243-[Benzo[1,3]dioxol-5-yl]propionic Acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Beilstein Number

EC Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

657565

Packaging
1, 5 g in glass bottle

TRC

B203505

Substituted cinnamic and dihydrocinnamic acids show anti-inflammatory and analgesic activity, with cinnamic acids being more biologically active.

Molecule Details

References

PubChem Literature

From Data Sources

• Runwal, L. et al.: Eastern Pharmacist 38, 141 (1995)

• Conversion to the dianion and iodination gives the ɑ-iodo-derivative, a precursor of a wide range of lignans, in good yield: Synth. Commun., 18, 699 (1988).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

3-(2H-1,3-benzodioxol-5-yl)propanoic acid

IUPAC Traditional name

3-(2H-1,3-benzodioxol-5-yl)propanoic acid

Synonyms

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Beilstein Number

EC Number

Molecule Details

657565

Packaging
1, 5 g in glass bottle

TRC

B203505

Substituted cinnamic and dihydrocinnamic acids show anti-inflammatory and analgesic activity, with cinnamic acids being more biologically active.

References

PubChem Literature

From Data Sources

• Runwal, L. et al.: Eastern Pharmacist 38, 141 (1995)

• Conversion to the dianion and iodination gives the ɑ-iodo-derivative, a precursor of a wide range of lignans, in good yield: Synth. Commun., 18, 699 (1988).

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:52498