CAS 2861-28-1|2-(2H-1,3-benzodioxol-5-yl)acetic acid|2H-1,3-benzodioxol-5-ylacetic acid|3,4-Methylenedioxyphenylacetic acid|5-(Carboxymethyl)-1,3-benzodioxole|(1,3-Benzodioxol-5-yl)acetic acid 98%|H...

General Information

Structure

Molecular Formula

C₉H₈O₄

Molecular Mass

180.15742

Exact Mass

180.04225874

Charge

InChI

InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

InChIKey

ODVLMCWNGKLROU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1ccc2c(c1)OCO2

Isomeric Smiles

C(=O)(Cc1cc2c(cc1)OCO2)O

Calculated Properties

JChem

Acid pKa

3.5112772

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7466026

LogD (pH = 7.4)

-2.1377592

Log P

1.2342275

Molar Refractivity

43.1325

Polarizability

17.055834

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3,4-Methylenedioxyphenylacetic acid(1,3-Benzodioxol-5-yl)acetic acid 98%5-(Carboxymethyl)-1,3-benzodioxoleHomopiperonylic acid3,4-(Methylenedioxy)phenylacetic acid3,4-(Methylenedioxy)phenylacetic Acid3,4-(Methylenedioxy)phenylacetic acid3,4-(亚甲基二氧)苯乙酸1,3-苯并二氧杂环戊烯-5-乙酸Piperonylacetic Acid2-(3,4-Methylenedioxyphenyl)acetic AcidNSC 14364(Benzodioxol-5-yl)acetic Acid3,4-(亚甲二氧基)苯乙酸1,3-Benzodioxole-5-acetic acid[3,4-(Methylenedioxy)phenyl]acetic AcidNSC 1190572-(1,3-Benzodioxol-5-yl)acetic Acid(1,3-Benzodioxol-5-yl)acetic Acid2-(2H-1,3-benzodioxol-5-yl)acetic acid

IUPAC Traditional name

2H-1,3-benzodioxol-5-ylacetic acid

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

2861-28-1

Beilstein Number

177739

MDL Number

MFCD00014576