CAS 21860-84-4|CAS 19506-87-7|2-(1,3-dioxoisoindol-2-yl)propanoic acid|2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid|2-(Phthalimid-1-yl)propanoic acid 98%|2-(1,3-dioxo-2,3-dihydro-1H-isoi...

General Information

Structure

Molecular Formula

C₁₁H₉NO₄

Molecular Mass

219.19346

Exact Mass

219.05315777

Charge

InChI

InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)

InChIKey

OZWUITKBAWTEAQ-UHFFFAOYSA-N

Canonic Smiles

CC(N1C(=O)c2c(C1=O)cccc2)C(=O)O

Isomeric Smiles

N1(C(=O)c2c(cccc2)C1=O)C(C(=O)O)C

Calculated Properties

JChem

Acid pKa

3.0743937

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4304739

LogD (pH = 7.4)

-2.501219

Log P

0.9638467

Molar Refractivity

54.79

Polarizability

20.28072

Polar Surface Area

74.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-(1,3-dioxoisoindol-2-yl)propanoic acid

Synonyms

2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid2-(Phthalimid-1-yl)propanoic acid 98%N-Phthaloyl-DL-alanineN-Phthalyl-β-alanineNSC 134041,3-Dihydro-α-methyl-1,3-dioxo-2H-isoindole-2-acetic Acid2-Phthalimidopropionic acidα-Methyl-1,3-dioxo-2-isoindolineacetic AcidN-Phthalyl-DL-alanine2-苯二(甲)酰亚氨基丙酸

IUPAC name

2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

PubChem SID